methyl 4-hydroxy-1H-indole-2-carboxylate

• ChemBase ID: 117501
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1(cc2c([nH]1)cccc2O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cccc2O
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12/h2-5,11-12H,1H3
• InChIKey: YAODSTOIAVANEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-1H-indole-2-carboxylate
• Synonyms: methyl 4-hydroxy-1H-indole-2-carboxylate

Database IDs

• CAS Number: 27748-08-9
• MDL Number: MFCD16631786
• PubChem SID: 162102723
• PubChem CID: 22310940

CALCULATED PROPERTIES

• Acid pKa: 9.157483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6918257
• LogD (pH = 7.4): 1.6844492
• Log P: 1.6919205
• Molar Refractivity: 51.0282 cm^3
• Polarizability: 20.564415 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.904

Product Information

• Purity: 95+%