(3S)-3-amino-3-(4-fluorophenyl)propanamide hydrochloride

• ChemBase ID: 235063
• Molecular Formular: C9H12ClFN2O
• Molecular Mass: 218.6557832
• Monoisotopic Mass: 218.06221891
• SMILES: C(C(=O)N)[C@@H](c1ccc(cc1)F)N.Cl
• Canonical SMILES: N[C@H](c1ccc(cc1)F)CC(=O)N.Cl
• InChI: InChI=1S/C9H11FN2O.ClH/c10-7-3-1-6(2-4-7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H2,12,13);1H/t8-;/m0./s1
• InChIKey: QFXJXFROLYQCQI-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-fluorophenyl)propanamide hydrochloride
• IUPAC Traditional name: (3S)-3-amino-3-(4-fluorophenyl)propanamide hydrochloride
• Synonyms: (3S)-3-amino-3-(4-fluorophenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD22056361
• PubChem SID: 164290973
• PubChem CID: 71755424

CALCULATED PROPERTIES

• Acid pKa: 15.308302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.558314
• LogD (pH = 7.4): -1.0172956
• Log P: 0.20953669
• Molar Refractivity: 47.0242 cm^3
• Polarizability: 18.263529 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.077

Product Information

• Purity: 95%