Coumarin 7 - ≥98% , CAS No.27425-55-4

CAS: 27425-55-4 Cat. No.: C121285 Molecular Weight: 333.38 Beilstein Registry Number: 27(5)35,209 EC Number: 248-451-4

GRADE & PURITY ≥98%

Synonyms

3-(1H-Benzimidazol-2-yl)-7-(diethylamino)-2H-chromen-2-one | 3-(1H-Benzoimidazol-2-yl)-7-diethylamino-chromen-2-one | CBDivE_006555 | KBioGR_002224 | EINECS 248-451-4 | KBioGR_001251 | SR-01000389310 | 3-(1H-benzimidazol-2-yl)-7-(diethylamino)coumarin | B

Storage

Room temperature

Shipped In

Normal

Overview

Suitable as a laser dye.

Specifications

Synonyms

3-(1H-Benzimidazol-2-yl)-7-(diethylamino)-2H-chromen-2-one | 3-(1H-Benzoimidazol-2-yl)-7-diethylamino-chromen-2-one | CBDivE_006555 | KBioGR_002224 | EINECS 248-451-4 | KBioGR_001251 | SR-01000389310 | 3-(1H-benzimidazol-2-yl)-7-(diethylamino)coumarin | B

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186829
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186829
• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one
• InChIKey: GOLORTLGFDVFDW-UHFFFAOYSA-N
• INCHI: 1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22)
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3
• WGK Germany: 3
• Molecular Weight: 333.38
• Beilstein: 27(5)35,209
• Reaxy-Rn: 557823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=557823&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 Benzimidazoles Dialkylarylamines Pyranones and derivatives Benzenoids Imidazoles Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Benzimidazole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Pyranone - Pyran - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Lactone - Tertiary amine - Azacycle - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen 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: Not available

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)

CACNA1H Tclin Voltage-gated T-type calcium channel alpha-1H subunit (1913 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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HBB Tbio Hemoglobin beta chain (329 Activities)

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CASP1 Tchem Caspase-1 (6235 Activities)

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CASP7 Tchem Caspase-7 (3146 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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ATM Tchem Serine-protein kinase ATM (4198 Activities)

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DLD-1 (17511 Activities)

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HT-1080 (3966 Activities)

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SiHa (2051 Activities)

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U-87 MG (3946 Activities)

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H9 (1832 Activities)

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HEK293 (82097 Activities)

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HUVEC (11049 Activities)

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HeLa (62764 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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PTK2B Tclin Protein tyrosine kinase 2 beta (2827 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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GMNN Tbio Geminin (128009 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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microRNA 21 (64692 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

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

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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)

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Associated Targets(non-human)

blaZ Beta-lactamase (285 Activities)

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Plasmodium falciparum (966862 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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B16 (5829 Activities)

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NIH3T3 (5395 Activities)

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Luciferase (58 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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bla(tem-2) Beta Lactamase (819 Activities)

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FTL Ferritin light chain (43324 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 234-237°C
• Molecular Weight: 333.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 333.148 Da
• Monoisotopic Mass: 333.148 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 531.000
• 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. Chang Liu, Sen Yao, Xuqian Li, Feng Wang, Yanyan Jiang.  (2017)  iRGD-mediated core-shell nanoparticles loading carmustine and O6-benzylguanine for glioma therapy.  JOURNAL OF DRUG TARGETING,      [PMID:27646474] [10.1080/1061186X.2016.1238091]