5-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 119145
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
• InChIKey: DAITVOCMWPNFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-1H-indole-2-carboxylic acid
• Synonyms: 5-methyl-1H-indole-2-carboxylic acid; NSC 88873; 5-Methylindole-2-carboxylic acid; 5-甲基吲哚-2-甲酸

Database IDs

• CAS Number: 10241-97-1
• EC Number: 000-000-0
• MDL Number: MFCD00047166
• Beilstein Number: 144055
• PubChem SID: 24896747; 162107335
• PubChem CID: 259188

CALCULATED PROPERTIES

• Acid pKa: 3.601352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.26895973
• LogD (pH = 7.4): -1.1795527
• Log P: 2.1630132
• Molar Refractivity: 49.3194 cm^3
• Polarizability: 19.629143 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C; ca 235°C dec.
• Hydrophobicity(logP): 2.63

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C10H9NO2

DETAILS

Sigma Aldrich - M2627

Application
reactant in preparation of Pin1 inhibitors as potential antitumor agentsreactant in preparation of non-imidazole human histamine H4 receptor antagonists
Packaging
1 g in poly bottle