(3S)-3-amino-3-(4-bromophenyl)propanoic acid hydrochloride

• ChemBase ID: 269489
• Molecular Formular: C9H11BrClNO2
• Molecular Mass: 280.54614
• Monoisotopic Mass: 278.96616828
• SMILES: C(C(=O)O)[C@@H](c1ccc(cc1)Br)N.Cl
• Canonical SMILES: N[C@H](c1ccc(cc1)Br)CC(=O)O.Cl
• InChI: InChI=1S/C9H10BrNO2.ClH/c10-7-3-1-6(2-4-7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H/t8-;/m0./s1
• InChIKey: UDMBAXSJPLSJGM-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-bromophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-amino-3-(4-bromophenyl)propanoic acid hydrochloride
• Synonyms: (3S)-3-amino-3-(4-bromophenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD03427846
• PubChem SID: 164325399
• PubChem CID: 50988631

CALCULATED PROPERTIES

• Acid pKa: 2.8563619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6208748
• LogD (pH = 7.4): -0.621637
• Log P: -0.62035894
• Molar Refractivity: 52.6084 cm^3
• Polarizability: 20.746248 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -0.792

Product Information

• Purity: 95%