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

• ChemBase ID: 297313
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: COC(=O)c1cc(cc2c1cc[nH]2)N.Cl
• Canonical SMILES: COC(=O)c1cc(N)cc2c1cc[nH]2.Cl
• InChI: InChI=1S/C10H10N2O2.ClH/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;/h2-5,12H,11H2,1H3;1H
• InChIKey: QMSZHGOALNOGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-1H-indole-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 6-amino-1H-indole-4-carboxylate hydrochloride
• Synonyms: 6-Aminoindole-4-carboxylic acid methyl ester hydrochloride; Methyl 6-aminoindole-4-carboxylate hydrochloride

Database IDs

• CAS Number: 731810-08-5
• MDL Number: MFCD09258897
• PubChem SID: 180682844
• PubChem CID: 46741374

CALCULATED PROPERTIES

• 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
• Acid pKa: 15.0876045
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: >230°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%