2-amino-2-benzyl-3-phenylpropanoic acid hydrobromide

• ChemBase ID: 263353
• Molecular Formular: C16H18BrNO2
• Molecular Mass: 336.22362
• Monoisotopic Mass: 335.05209082
• SMILES: C(C(=O)O)(Cc1ccccc1)(Cc1ccccc1)N.Br
• Canonical SMILES: OC(=O)C(Cc1ccccc1)(Cc1ccccc1)N.Br
• InChI: InChI=1S/C16H17NO2.BrH/c17-16(15(18)19,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h1-10H,11-12,17H2,(H,18,19);1H
• InChIKey: PVNKCQATBJOVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-benzyl-3-phenylpropanoic acid hydrobromide
• IUPAC Traditional name: 2-amino-2-benzyl-3-phenylpropanoic acid hydrobromide
• Synonyms: 2-amino-2-benzyl-3-phenylpropanoic acid hydrobromide

Database IDs

• MDL Number: MFCD13196054
• PubChem SID: 164319263
• PubChem CID: 45792312

CALCULATED PROPERTIES

• Acid pKa: 2.4797716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.90421987
• LogD (pH = 7.4): 0.9023598
• Log P: 0.90439427
• Molar Refractivity: 74.4486 cm^3
• Polarizability: 29.335236 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 0.768

Product Information

• Purity: 95%