ethyl 2-amino-1H-indole-3-carboxylate hydrochloride

• ChemBase ID: 64904
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c1ccc2[nH]c(c(c2c1)C(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)c1c(N)[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C11H12N2O2.ClH/c1-2-15-11(14)9-7-5-3-4-6-8(7)13-10(9)12;/h3-6,13H,2,12H2,1H3;1H
• InChIKey: FASLNURJTFOWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1H-indole-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-1H-indole-3-carboxylate hydrochloride
• Synonyms: Ethyl 2-amino-1H-indole-3-carboxylate hydrochloride

Database IDs

• CAS Number: 1187830-59-6
• MDL Number: MFCD11973829
• PubChem SID: 162030643
• PubChem CID: 56924322

CALCULATED PROPERTIES

• Acid pKa: 12.395888
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3426564
• LogD (pH = 7.4): 2.342654
• Log P: 2.3426578
• Molar Refractivity: 57.8721 cm^3
• Polarizability: 22.938633 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%