4-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 16755
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c12c([nH]c(c2)C(=O)O)cccc1OC
• Canonical SMILES: COc1cccc2c1cc([nH]2)C(=O)O
• InChI: InChI=1S/C10H9NO3/c1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13/h2-5,11H,1H3,(H,12,13)
• InChIKey: ZZAVIQXQBBOHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-methoxy-1H-indole-2-carboxylic acid
• Synonyms: 4-Methoxy-1H-indole-2-carboxylic acid; 4-Methoxyindole-2-carboxylic acid; 4-Methoxyindole-2-carboxylic acid; 4-甲氧基吲哚-2-羧酸

Database IDs

• CAS Number: 103260-65-7
• MDL Number: MFCD02664458
• PubChem SID: 160980062
• PubChem CID: 907248

CALCULATED PROPERTIES

• Acid pKa: 3.6293883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37507877
• LogD (pH = 7.4): -1.8406348
• Log P: 1.4919206
• Molar Refractivity: 50.7414 cm^3
• Polarizability: 20.382885 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.135

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%; 97+%
• Classification: Derivatives & analogs of Natural Compounds