CAS 6960-45-8|7-nitro-1H-indole-2-carboxylic acid|7-nitro-1H-indole-2-carboxylic acid|7-Nitro-1H-indole-2-carboxylic acid|7-Nitroindole-2-carboxylic acid 95%+|NSC 69877|CRT0044876|7-Nitroindole-2-ca...

Molecular Formula

C₉H₆N₂O₄

Molecular Mass

206.15494

Exact Mass

206.03275668

InChI

InChI=1S/C9H6N2O4/c12-9(13)6-4-5-2-1-3-7(11(14)15)8(5)10-6/h1-4,10H,(H,12,13)

InChIKey

BIUCOFQROHIAEO-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccc2c1[nH]c(c2)C(=O)O

Isomeric Smiles

[nH]1c2c([N+](=O)[O-])cccc2cc1C(=O)O

JChem

Acid pKa

3.54645

H Acceptors

H Donor

LogD (pH = 5.5)

-0.3573947

LogD (pH = 7.4)

-1.7712691

Log P

1.589576

Molar Refractivity

50.5987

Polarizability

19.784101

Polar Surface Area

96.23

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

81409

IUPAC Traditional name

7-nitro-1H-indole-2-carboxylic acid

IUPAC name

7-nitro-1H-indole-2-carboxylic acid

Synonyms

7-Nitro-1H-indole-2-carboxylic acid7-Nitroindole-2-carboxylic acid 95%+NSC 69877CRT00448767-Nitroindole-2-carboxylic acid7-硝基吲哚-2-甲酸7-Nitro-1H-indole-2-carboxylic acid7-Nitroindole-2carboxylic acidCRT0044876

MDL Number

MFCD00044720

CAS Number

6960-45-8

PubChem SID

160998161

Storage Warning

IRRITANT

Irritant

TSCA Listed

false

是

MSDS Link

Download link

Storage Temperature

room temp

GHS Hazard statements

H319-H334

H315-H319-H335

European Hazard Symbols

Irritant (Xi)

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

GHS Precautionary statements

P261-P305+P351+P338-P342+P311

P261-P305+P351+P338-P302+P352-P321-P405-P501A

German water hazard class

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Safety Statements

26-36/37

26-37

GHS Signal Word

Danger

Risk Statements

36-43

36/37/38

Product Information

Physical Property

Pharmacology Properties

Target

DNA/RNA Synthesis

No Data Available

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No Data Available

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Sigma Aldrich

C0496

Biochem/physiol Actions
CRT0044876 targets the apurinic endonuclease (APE1) active site and inhibits its 3′-phosphodiesterase and 3′-phosphatase activities-essential steps in excision repair-with minimal effects on endonuclease IV, BamH1 restriction endonuclease, or topoisomerase I even at concentrations as high as 100 μM. At non-cytotoxic concentrations, CRT0044876 potentiates the cytotoxicity of several DNA base-targeting compounds, with accumulation of apurinic sites.

No Data Available

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