methyl 3-amino-3-(2-chlorophenyl)propanoate hydrochloride

• ChemBase ID: 255082
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: C(C(c1c(Cl)cccc1)N)C(=O)OC.Cl
• Canonical SMILES: COC(=O)CC(c1ccccc1Cl)N.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11;/h2-5,9H,6,12H2,1H3;1H
• InChIKey: LPBJVSCNUUOIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(2-chlorophenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(2-chlorophenyl)propanoate hydrochloride
• Synonyms: methyl 3-amino-3-(2-chlorophenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD09971415
• PubChem SID: 164310992
• PubChem CID: 43810537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1214758
• LogD (pH = 7.4): 0.4414074
• Log P: 1.6237161
• Molar Refractivity: 54.5595 cm^3
• Polarizability: 21.863665 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.803

Product Information

• Purity: 95%