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

• ChemBase ID: 117982
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(c2c([nH]cc2)cc(c1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)cc2c1cc[nH]2
• InChI: InChI=1S/C10H10N2O2/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9/h2-5,12H,11H2,1H3
• InChIKey: PKIUHYJRVJSXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 6-amino-1H-indole-4-carboxylate
• Synonyms: Methyl 6-amino-4-indolecarboxylate; Methyl 6-amino-1H-indole-4-carboxylate hydrochloride

Database IDs

• CAS Number: 103956-00-9
• MDL Number: MFCD09258897
• PubChem SID: 162090068
• PubChem CID: 24727993

CALCULATED PROPERTIES

• Acid pKa: 15.0876045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2458944
• LogD (pH = 7.4): 1.2465504
• Log P: 1.2465588
• Molar Refractivity: 53.8702 cm^3
• Polarizability: 21.09136 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.616

Product Information

• Purity: 95+%; 97%
• Salt Data: HCl