7-nitro-1H-indole-2-carboxylic acid
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Basic information
- CAS
6960-45-8- Standard SMILES
O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1- InChIKey
BIUCOFQROHIAEO-UHFFFAOYSA-N- Molecular formula
- C9H6N2O4
- Average molar mass
- 206.15 g/mol
- Monoisotopic mass
- 206.03275667
Overview
acts on AP endonuclease, 3'-phosphodiesterase, and 3'-phosphatase activities of APE1; structure in first source
Names & identifiers
- Preferred name
- 7-nitro-1H-indole-2-carboxylic acid
- IUPAC
- 7-nitro-1H-indole-2-carboxylic acid
- English name
- 7-Nitroindole-2-carboxylic acid
- Molecular formula
- C9H6N2O4
- Molecular weight
- 206.15
Names & synonyms
6960-45-87-Nitro-1H-indole-2-carboxylic acidCRT00448761H-Indole-2-carboxylic acid, 7-nitro-DTXSID7064520RefChem:106412DTXCID8046535CRT-0044876230-154-67-Nitroindole-2-carboxylic acidMFCD00044720NSC 69877
Show more names
7-NO2-ICA7-Nitro-1H-indoLCRT0044876, >=97%TIMTEC-BB SBB003487NSC 69877,7-NO2-ICACRT0044876, 10 mM in DMSO2-Carboxy-7-nitro-1H-indole
Indole-2-carboxylic acid, 7-nitro-7-Nitro-1H-indole-2-carboxylic acid.CHEMBL1870764Maybridge1_004786DNA Base Excision Repair Pathway InhibitorEINECS 230-154-6Oprea1_439132orb1221869
Database identifiers
- CAS
6960-45-8- PubChem CID
- 81409
- DTXSID
DTXSID7064520- ChEMBL
CHEMBL1870764- EC Number
- 230-154-6
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 98.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 288
Experimental & physicochemical properties
Exact Mass206.03275668 Da
Molecular Weight206.15 g/mol
Monoisotopic Mass206.03275668 Da
Compound Is CanonicalizedYes
Physicochemical properties
- Melting point
- 260 · 260-261 °C
- Boiling point
- 344.99 °C · 344.99°C (rough estimate)
- Density
- 1.4588 · 1.4588 (rough estimate)
- refractive index
- 1.557 · 1.5570 (estimate)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- solubility
- 20 mg/mL · DMSO: >20mg/mL
- form
- Tan solid
- pka
- 4.03 · 4.03±0.30(Predicted)
- color
- Light yellow to yellow
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (11.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2933998090
- risk_code
- 36/37/38-21/22-43-36
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-22-36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H334
- Hazard Classifications
- Eye Irrit. 2Resp. Sens. 1
- Precautionary statements
- P261-P305+P351+P338-P342+P311
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Indole-2-carboxylic acid, 7-nitro-: INACTIVE
Applications
Uses7-Nitro-1H-indole-2-carboxylic Acid is a potent and selective APE1 inhibitor, which at low micromolar concentrations inhibits the AP endonuclease, 3''-phosphodiesterase and 3''-phosphatase activities of APE1 .
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
27 records
Compound notes
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