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

• ChemBase ID: 168398
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1ccc2c(c1)c(c([nH]2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)[nH]c2c1cccc2
• InChI: InChI=1S/C11H12N2O2/c1-2-15-11(14)9-7-5-3-4-6-8(7)13-10(9)12/h3-6,13H,2,12H2,1H3
• InChIKey: KXEKODJGRSIGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1H-indole-3-carboxylate
• Synonyms: 2-Aminoindole-3-carboxylic Acid, Ethyl Ester; Ethyl 2-Aminoindole-3-carboxylate

Database IDs

• CAS Number: 6433-72-3
• PubChem SID: 162262530
• PubChem CID: 1476606

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

Physical Property

• Solubility: Benzene; DMSO; Methanol
• Apperance: Off-White to Brown Solid
• Melting Point: 158-160°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%