(2S)-1-bromopropan-2-ol

• ChemBase ID: 3023
• Molecular Formular: C3H7BrO
• Molecular Mass: 138.99108
• Monoisotopic Mass: 137.96802684
• SMILES: C[C@H](O)CBr
• Canonical SMILES: C[C@@H](CBr)O
• InChI: InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1
• InChIKey: WEGOLYBUWCMMMY-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-bromopropan-2-ol
• IUPAC Traditional name: @1-bromopropane-2-ol
• Synonyms: 1-Bromopropane-2-Ol

Database IDs

• PubChem SID: 46508241; 160966470
• PubChem CID: 641237

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.727897
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.74798304
• LogD (pH = 7.4): 0.74798304
• Log P: 0.74798304
• Molar Refractivity: 25.0069 cm^3
• Polarizability: 9.8021965 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.76
• LOG S: -0.35
• Solubility (Water): 6.18e+01 g/l

DETAILS

DrugBank - DB03335

Drug information: experimental