9-Nitroanthracene - ≥90%(HPLC) , CAS No.602-60-8

CAS: 602-60-8 Cat. No.: N159248 Molecular Weight: 223.23

GRADE & PURITY ≥90%(HPLC)

Synonyms

9-NA | 9-NITROANTHRACENE | 9-Nitro-anthracene | 9-Nitroanthracene, matrix substance for MALDI-MS, >=98.5% (HPLC) | 9-Nitro anthracene | 9-NITROANTHRACENE [IARC] | C19470 | MFCD00001248 | InChI=1/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

9-NA | 9-NITROANTHRACENE | 9-Nitro-anthracene | 9-Nitroanthracene, matrix substance for MALDI-MS, >=98.5% (HPLC) | 9-Nitro anthracene | 9-NITROANTHRACENE [IARC] | C19470 | MFCD00001248 | InChI=1/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14

Specifications & Purity

≥90%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥90%(HPLC)

Names and Identifiers

• Pubchem Sid: 504752191
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752191
• Canonical Smiles: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2[N+](=O)[O-]
• IUPAC Name: 9-nitroanthracene
• InChIKey: LSIKFJXEYJIZNB-UHFFFAOYSA-N
• INCHI: 1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H
• Isomeric SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2[N+](=O)[O-]
• WGK Germany: 3
• RTECS: CB0715000
• Molecular Weight: 223.23
• Reaxy-Rn: 1877509
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1877509&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Nitronaphthalenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene - 1-nitronaphthalene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• External Descriptors: anthracenes

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

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

Discover Target: PPARG

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Discover Target: KDM4A

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

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

Discover Target: BAZ2B

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)

Discover Target: Ppard

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Salmonella typhimurium (15756 Activities)

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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)

Discover Target: Nfe2l2

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)

Discover Target: Nr1i2

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 275 °C/17 mmHg
• Melt Point(°C): 141-144°C
• Molecular Weight: 223.230 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 223.063 Da
• Monoisotopic Mass: 223.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 277.000
• 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. Yahuan Li, Yang Li, Qingyun Chang, Xiaohuan Zang, Shuaihua Zhang, Chun Wang, Zhi Wang.  (2022)  Carbonized MXene-polyvinylpyrrolidone as an adsorbent for solid-phase microextraction of polycyclic aromatic hydrocarbons from tea beverages prior to GC analysis.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.108313]

2. Jinqiu Li, Bin Zhao, Liying Guo, Zhuo Wang, Chun Wang, Zhi Wang, Shuaihua Zhang, Qiuhua Wu.  (2021)  Synthesis of hypercrosslinked polymers for efficient solid-phase microextraction of polycyclic aromatic hydrocarbons and their derivatives followed by gas chromatography-mass spectrometry determination.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34329956] [10.1016/j.chroma.2021.462428]