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

• ChemBase ID: 272095
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(C(=O)O)(c1cc(Br)ccc1)(N)C
• Canonical SMILES: Brc1cccc(c1)C(C(=O)O)(N)C
• InChI: InChI=1S/C9H10BrNO2/c1-9(11,8(12)13)6-3-2-4-7(10)5-6/h2-5H,11H2,1H3,(H,12,13)
• InChIKey: VLAAMUVAJIERNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-bromophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-2-(3-bromophenyl)propanoic acid
• Synonyms: 2-amino-2-(3-bromophenyl)propanoic acid

Database IDs

• MDL Number: MFCD02662605
• PubChem SID: 164328005
• PubChem CID: 244039

CALCULATED PROPERTIES

• Acid pKa: 1.0708253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27216604
• LogD (pH = 7.4): -0.2821485
• Log P: -0.2721068
• Molar Refractivity: 52.6974 cm^3
• Polarizability: 20.744635 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.466

Product Information

• Purity: 95%