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

• ChemBase ID: 17200
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c12c(c([nH]c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C10H9NO2/c1-6-9(10(12)13)7-4-2-3-5-8(7)11-6/h2-5,11H,1H3,(H,12,13)
• InChIKey: BHFYJMNOBRLYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-1H-indole-3-carboxylic acid
• Synonyms: 2-Methyl-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 63176-44-3
• MDL Number: MFCD06203279
• PubChem SID: 160980507
• PubChem CID: 3159671

CALCULATED PROPERTIES

• Acid pKa: 3.3401332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.21555175
• LogD (pH = 7.4): -1.4881339
• Log P: 1.929152
• Molar Refractivity: 49.5504 cm^3
• Polarizability: 19.62843 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.33

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%