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

• ChemBase ID: 235337
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(C(=O)N)[C@@H](c1cc(Cl)ccc1)N
• Canonical SMILES: NC(=O)C[C@@H](c1cccc(c1)Cl)N
• InChI: InChI=1S/C9H11ClN2O/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H2,12,13)/t8-/m0/s1
• InChIKey: RTPKAWXRWXENEJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12797269
• PubChem SID: 164291247
• PubChem CID: 29060041

CALCULATED PROPERTIES

• Acid pKa: 15.3025875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0714204
• LogD (pH = 7.4): -0.5059445
• Log P: 0.6708794
• Molar Refractivity: 51.6126 cm^3
• Polarizability: 20.455872 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.647

Product Information

• Purity: 95%