ethyl 5-amino-2,3-dihydro-1H-indole-1-carboxylate hydrochloride

• ChemBase ID: 262042
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: N1(c2c(CC1)cc(cc2)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)N1CCc2c1ccc(c2)N.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c1-2-15-11(14)13-6-5-8-7-9(12)3-4-10(8)13;/h3-4,7H,2,5-6,12H2,1H3;1H
• InChIKey: VCRATGWEVJDMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2,3-dihydro-1H-indole-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 5-amino-2,3-dihydroindole-1-carboxylate hydrochloride
• Synonyms: ethyl 5-amino-2,3-dihydro-1H-indole-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD12913058
• PubChem SID: 164317952
• PubChem CID: 45791961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2571965
• LogD (pH = 7.4): 1.262022
• Log P: 1.2620839
• Molar Refractivity: 58.4191 cm^3
• Polarizability: 21.836454 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%