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

• ChemBase ID: 288914
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: NC(Cc1cc(Br)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)Br)N
• InChI: InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: GDMOHOYNMWWBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30163-20-3
• MDL Number: MFCD05227935
• PubChem SID: 180674445
• PubChem CID: 554078

CALCULATED PROPERTIES

• Acid pKa: 1.2653139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41623542
• LogD (pH = 7.4): -0.4199917
• Log P: -0.41624776
• Molar Refractivity: 52.7391 cm^3
• Polarizability: 20.748432 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%