(2S)-3-bromo-2-hydroxy-2-methylpropanoic acid

• ChemBase ID: 162823
• Molecular Formular: C4H7BrO3
• Molecular Mass: 183.00058
• Monoisotopic Mass: 181.95785608
• SMILES: OC(=O)[C@@](CBr)(O)C
• Canonical SMILES: C[C@](C(=O)O)(CBr)O
• InChI: InChI=1S/C4H7BrO3/c1-4(8,2-5)3(6)7/h8H,2H2,1H3,(H,6,7)/t4-/m1/s1
• InChIKey: HBJAYXGUOOININ-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-bromo-2-hydroxy-2-methylpropanoic acid
• IUPAC Traditional name: (2S)-3-bromo-2-hydroxy-2-methylpropanoic acid
• Synonyms: (S)-3-Bromo-2-hydroxy-2-methylpropanoic Acid; (2S)-3-Bromo-2-hydroxy-2-methylpropanoic Acid

Database IDs

• CAS Number: 106089-20-7
• PubChem SID: 162256958
• PubChem CID: 10845172

CALCULATED PROPERTIES

• Acid pKa: 2.7652295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2168348
• LogD (pH = 7.4): -3.042557
• Log P: 0.4541135
• Molar Refractivity: 31.1313 cm^3
• Polarizability: 12.399661 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid