(3S)-3-amino-3-(2-chlorophenyl)propanamide hydrochloride

• ChemBase ID: 235062
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: C([C@@H](c1c(Cl)cccc1)N)C(=O)N.Cl
• Canonical SMILES: NC(=O)C[C@@H](c1ccccc1Cl)N.Cl
• InChI: InChI=1S/C9H11ClN2O.ClH/c10-7-4-2-1-3-6(7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H2,12,13);1H/t8-;/m0./s1
• InChIKey: DVGYKGWYBQLESF-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(2-chlorophenyl)propanamide hydrochloride
• IUPAC Traditional name: (3S)-3-amino-3-(2-chlorophenyl)propanamide hydrochloride
• Synonyms: (3S)-3-amino-3-(2-chlorophenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD22196372
• PubChem SID: 164290972
• PubChem CID: 71755423

CALCULATED PROPERTIES

• Acid pKa: 15.30214
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.985973
• LogD (pH = 7.4): -0.3600494
• Log P: 0.6708794
• Molar Refractivity: 51.6126 cm^3
• Polarizability: 20.46012 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.647

Product Information

• Purity: 95%