methyl 4-hydroxy-1H-indole-6-carboxylate

• ChemBase ID: 294483
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: O=C(c1cc2c(c(O)c1)cc[nH]2)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(c1)[nH]cc2
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)6-4-8-7(2-3-11-8)9(12)5-6/h2-5,11-12H,1H3
• InChIKey: YCLHTEHHXRJHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-1H-indole-6-carboxylate
• Synonyms: Methyl 4-hydroxy-1H-indole-6-carboxylate

Database IDs

• CAS Number: 77140-48-8
• MDL Number: MFCD04973985
• PubChem SID: 180680014
• PubChem CID: 13644880

CALCULATED PROPERTIES

• Acid pKa: 8.645282
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.771611
• LogD (pH = 7.4): 1.7480849
• Log P: 1.7719195
• Molar Refractivity: 51.1507 cm^3
• Polarizability: 20.559048 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%