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

• ChemBase ID: 70375
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: [nH]1cc(c2cccc(c12)C)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C10H9NO2/c1-6-3-2-4-7-8(10(12)13)5-11-9(6)7/h2-5,11H,1H3,(H,12,13)
• InChIKey: SRYCADDCUWPWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 7-methyl-1H-indole-3-carboxylic acid
• Synonyms: 7-Methyl-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 30448-16-9
• MDL Number: MFCD06203634
• PubChem SID: 162036095
• PubChem CID: 14810856

CALCULATED PROPERTIES

• Acid pKa: 3.5381813
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28807342
• LogD (pH = 7.4): -1.1206154
• Log P: 2.2430122
• Molar Refractivity: 49.4419 cm^3
• Polarizability: 19.630005 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%