7-Diethylamino-4-methylcoumarin - ≥98% , CAS No.91-44-1

CAS: 91-44-1 Cat. No.: D154325 Molecular Weight: 231.3 Beilstein Registry Number: 18612 EC Number: 202-068-9

GRADE & PURITY ≥98%

Synonyms

7-(Diethylamino)-4-methyl-2H-chromen-2-one | coumarin-1 | DTXSID9025035 | SY012944 | CHEBI:51938 | EINECS 202-068-9 | 7-(Diethylamino)-4-methyl-2-benzopyrone | 7-(Diethylamino)-4-methyl-2H-chromen-2-one # | Calcofluor White SD | Coumarin 47 | Hakkol P | 7

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

7-(Diethylamino)-4-methyl-2H-chromen-2-one | coumarin-1 | DTXSID9025035 | SY012944 | CHEBI:51938 | EINECS 202-068-9 | 7-(Diethylamino)-4-methyl-2-benzopyrone | 7-(Diethylamino)-4-methyl-2H-chromen-2-one # | Calcofluor White SD | Coumarin 47 | Hakkol P | 7

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751235
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751235
• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C
• IUPAC Name: 7-(diethylamino)-4-methylchromen-2-one
• InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C
• RTECS: GN6370000
• Molecular Weight: 231.3
• Beilstein: 18612
• Reaxy-Rn: 193303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=193303&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Dialkylarylamines Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Tertiary amine - Lactone - Oxacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• External Descriptors: 7-aminocoumarins

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALDH1A1 Tchem Retinal dehydrogenase 1 (2 Activities)

Discover Target: ALDH1A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH2 Tclin Aldehyde dehydrogenase (509 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CXCL8 Tchem Interleukin-8 (642 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1B1 Tchem Aldehyde dehydrogenase X (80 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLA Tclin Alpha-galactosidase A (5444 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH3A1 Tchem Aldehyde dehydrogenase dimeric NADP-preferring (307 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A3 Tchem Aldehyde dehydrogenase 1A3 (336 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP1 Tchem Caspase-1 (6235 Activities)

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CASP7 Tchem Caspase-7 (3146 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATM Tchem Serine-protein kinase ATM (4198 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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GMNN Tbio Geminin (128009 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A2 Tchem Retinal dehydrogenase 2 (226 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

Discover Target: RAN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Plasmodium falciparum (966862 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TGR Thioredoxin glutathione reductase (28579 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Metaphire posthuma (42 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Acetone,Alcohol,Ether,Methanol
• Sensitivity: Air Sensitive
• Boil Point(°C): 243 °C/6.5 mmHg
• Melt Point(°C): 72 °C
• Molecular Weight: 231.290 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 231.126 Da
• Monoisotopic Mass: 231.126 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Ting Liu, Jianwei Huang, He Ding, Chengsen Zhan, Shouyu Wang.  (2022)  Molecular structure perspective on Temperature-Sensitive properties of rhodamine aqueous solutions.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:35313177] [10.1016/j.saa.2022.121166]

2. Song Feng, Junqin Wang, Lihua Zhang, Qin Chen, Wang Yue, Ni Ke, Haibo Xie.  (2020)  Coumarin-Containing Light-Responsive Carboxymethyl Chitosan Micelles as Nanocarriers for Controlled Release of Pesticide.  Polymers,  12  (10): (2268).  [PMID:33019778] [10.3390/polym12102268]

3. Peng Lv, Yuqi Sheng, Yunrui Xie, Yaolin Hu, Hexuan Wang, Xintong Huo, Xiang Li, Haina Qi, Wensheng Yu, Xiangting Dong.  (2024)  Electrospun Janus film: Innovative design of “macro + micro” to achieve thermochromic-anisotropic conductive-fluorescent tri-functionality.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.154820]

4. Qianjin Li, Xiaoxiao Hong, Menghua Dou, Shuying Guan, Jianlin Li.  (2025)  Molecularly imprinted Fe3O4 nanoparticles-based magnetic 3D photonic crystal microspheres for specific adsorption of aflatoxin B1 in grains.  FOOD CHEMISTRY,      [PMID:39999545] [10.1016/j.foodchem.2025.143530]

5. Jiana Lin, Xiaoyan Ouyang, Yuling Hu, Gongke Li, Qisheng Zhong.  (2024)  β-Cyclodextrin/calix[4]arene hybrid porous organic polymer membrane for synergistic extraction of fluorescent whitening agents migrating from food contact materials.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39216285] [10.1016/j.chroma.2024.465298]

6. Lingyun Wang, Yu Wang, Junkui Mi, Xiangyang Zhang, Yiying Yang, William W. Yu, Walid A. Daoud.  (2025)  A multifunctional droplet energy harvester enabled by ionogel electrodes.  Nano Energy,      [PMID:] [10.1016/j.nanoen.2025.111158]