5-methoxy-1H-indole-3-carboxylic acid

• ChemBase ID: 30561
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C10H9NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)
• InChIKey: RVVSEZGJCOAUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-methoxy-1H-indole-3-carboxylic acid
• Synonyms: 5-Methoxy-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 10242-01-0
• MDL Number: MFCD03265451
• PubChem SID: 160993868
• PubChem CID: 259191

CALCULATED PROPERTIES

• Acid pKa: 3.5508947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3707754
• LogD (pH = 7.4): -1.7876327
• Log P: 1.5719194
• Molar Refractivity: 50.8639 cm^3
• Polarizability: 20.378672 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.135

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%