7-Nitroindole-2-carboxylic acid - CAS 6960-45-8
Catalog: |
BB046658 |
Product Name: |
7-Nitroindole-2-carboxylic acid |
CAS: |
6960-45-8 |
Synonyms: |
1H-Indole-2-carboxylic acid, 7-nitro-; CRT0044876; CRT-0044876; CRT 0044876; NSC 69877; NSC-69877; NSC69877; 7-Nitro-2-indolecarboxylic Acid |
IUPAC Name: | 7-nitro-1H-indole-2-carboxylic acid |
Description: | CRT0044876 is a potent and selective APE1 inhibitor with IC50 of ~3 μM. |
Molecular Weight: | 206.15 |
Molecular Formula: | C9H6N2O4 |
Canonical SMILES: | C1=CC2=C(C(=C1)[N+](=O)[O-])NC(=C2)C(=O)O |
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) |
InChI Key: | BIUCOFQROHIAEO-UHFFFAOYSA-N |
Boiling Point: | 520.8°C at 760 mmHg |
Melting Point: | 260-261°C |
Purity: | ≥98% |
Density: | 1.632 g/cm3 |
Solubility: | Soluble in DMSO, Water |
Appearance: | Brown powder |
Storage: | Store at -20°C |
GHS Hazard Statement: | H315 (11.63%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H334 (88.37%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]; H335 (11.63%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | 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+P233, P405, and P501 |
Signal Word: | Danger |
Complexity: | 288 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 206.03275668 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 206.03275668 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 98.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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