(2S)-2-amino-2-(3-bromophenyl)acetic acid

• ChemBase ID: 809067
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: [C@@H](C(=O)O)(c1cc(ccc1)Br)N
• Canonical SMILES: OC(=O)[C@H](c1cccc(c1)Br)N
• InChI: InChI=1S/C8H8BrNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
• InChIKey: MJPMYLPJAVQUQA-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(3-bromophenyl)acetic acid
• IUPAC Traditional name: (S)-amino(3-bromophenyl)acetic acid
• Synonyms: (2S)-2-AMINO-2-(3-BROMOPHENYL)ACETIC ACID

Database IDs

• CAS Number: 150174-93-9

CALCULATED PROPERTIES

• Acid pKa: 0.97172016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7049874
• LogD (pH = 7.4): -0.7221485
• Log P: -0.7048574
• Molar Refractivity: 47.9841 cm^3
• Polarizability: 18.937742 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%