methyl 6-hydroxy-1H-indole-2-carboxylate

• ChemBase ID: 117499
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1([nH]c2c(c1)ccc(c2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cc2)O
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)9-4-6-2-3-7(12)5-8(6)11-9/h2-5,11-12H,1H3
• InChIKey: PFHGZEXEKZRMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-hydroxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-hydroxy-1H-indole-2-carboxylate
• Synonyms: methyl 6-hydroxy-1H-indole-2-carboxylate

Database IDs

• CAS Number: 116350-38-0
• MDL Number: MFCD11053690
• PubChem SID: 162102722
• PubChem CID: 10535709

CALCULATED PROPERTIES

• Acid pKa: 9.500379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6918776
• LogD (pH = 7.4): 1.6885164
• Log P: 1.6919205
• Molar Refractivity: 51.0282 cm^3
• Polarizability: 20.56029 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.943

Product Information

• Purity: 95+%