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

• ChemBase ID: 12504
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1([nH]c2c(c1N)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1N)cccc2
• InChI: InChI=1S/C11H12N2O2/c1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10/h3-6,13H,2,12H2,1H3
• InChIKey: GQXOMZRZCLHBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87223-77-6
• MDL Number: MFCD00141060
• PubChem SID: 160975811
• PubChem CID: 732887

CALCULATED PROPERTIES

• Acid pKa: 14.214339
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.173368
• LogD (pH = 7.4): 2.1733677
• Log P: 2.173368
• Molar Refractivity: 58.4963 cm^3
• Polarizability: 22.943197 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 154 °C
• Partition Coefficient: 1.842

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%