6-methyl-1H-indole-3-carboxylic acid

• ChemBase ID: 68655
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: [nH]1cc(c2ccc(cc12)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]cc2C(=O)O
• InChI: InChI=1S/C10H9NO2/c1-6-2-3-7-8(10(12)13)5-11-9(7)4-6/h2-5,11H,1H3,(H,12,13)
• InChIKey: PHHZCIOPSFQASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-1H-indole-3-carboxylic acid
• Synonyms: 6-Methyl-1H-indole-3-carboxylic acid; 6-Methylindole-3-carboxylic acid

Database IDs

• CAS Number: 209920-43-4
• MDL Number: MFCD06203633
• PubChem SID: 162034385
• PubChem CID: 18385211

CALCULATED PROPERTIES

• Acid pKa: 3.5219045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2724061
• LogD (pH = 7.4): -1.1257153
• Log P: 2.2430122
• Molar Refractivity: 49.4419 cm^3
• Polarizability: 19.62845 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%