ethyl 3-amino-2-[(4-chlorophenyl)methyl]propanoate

• ChemBase ID: 801407
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(C(CN)Cc1ccc(cc1)Cl)OCC
• Canonical SMILES: NCC(C(=O)OCC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H16ClNO2/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-6,10H,2,7-8,14H2,1H3
• InChIKey: GABUZLJRDRBCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-2-[(4-chlorophenyl)methyl]propanoate
• IUPAC Traditional name: ethyl 3-amino-2-[(4-chlorophenyl)methyl]propanoate
• Synonyms: ETHYL 3-AMINO-2-(4-CHLOROBENZYL)PROPANOATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.61940444
• LogD (pH = 7.4): 0.59241533
• Log P: 2.3176427
• Molar Refractivity: 64.2958 cm^3
• Polarizability: 25.534351 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%