(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 293713
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: [C@H](N)(Cc1cc(Br)c(O)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)Br)O)N
• InChI: InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
• InChIKey: HGWOSUKIFQMEIF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: BrY
• Synonyms: (S)-2-Amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

Database IDs

• CAS Number: 38739-13-8
• MDL Number: MFCD09836116
• PubChem SID: 180679244
• PubChem CID: 14187216

CALCULATED PROPERTIES

• Acid pKa: 0.9920207
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.72084886
• LogD (pH = 7.4): -0.7987106
• Log P: -0.7201338
• Molar Refractivity: 54.72 cm^3
• Polarizability: 21.447374 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%