(1S)-2-bromo-1-(3,4-dimethoxyphenyl)ethan-1-ol

• ChemBase ID: 280545
• Molecular Formular: C10H13BrO3
• Molecular Mass: 261.11242
• Monoisotopic Mass: 260.00480628
• SMILES: c1c(ccc(c1OC)OC)[C@H](O)CBr
• Canonical SMILES: BrC[C@H](c1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C10H13BrO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,12H,6H2,1-2H3/t8-/m1/s1
• InChIKey: VAXOJZZUVFJONX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-bromo-1-(3,4-dimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-2-bromo-1-(3,4-dimethoxyphenyl)ethanol
• Synonyms: (1S)-2-bromo-1-(3,4-dimethoxyphenyl)ethanol

Database IDs

• MDL Number: MFCD09863600
• PubChem SID: 180666076
• PubChem CID: 25324223

CALCULATED PROPERTIES

• Acid pKa: 13.631275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8003057
• LogD (pH = 7.4): 1.8003055
• Log P: 1.8003057
• Molar Refractivity: 57.7973 cm^3
• Polarizability: 22.441301 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.274

Product Information

• Purity: 95%