3-amino-2-(4-bromophenyl)propanoic acid

• ChemBase ID: 804482
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(C(CN)c1ccc(cc1)Br)O
• Canonical SMILES: NCC(c1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(5-11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: SNAGBOTXHOSREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(4-bromophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(4-bromophenyl)propanoic acid
• Synonyms: 3-AMINO-2-(4-BROMO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.7249534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7281147
• LogD (pH = 7.4): -0.72885084
• Log P: -0.72773814
• Molar Refractivity: 52.9951 cm^3
• Polarizability: 20.746784 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%