(2-amino-3,5-dibromophenyl)methanol

• ChemBase ID: 159997
• Molecular Formular: C7H7Br2NO
• Molecular Mass: 280.94458
• Monoisotopic Mass: 278.88943785
• SMILES: c1(cc(cc(c1N)CO)Br)Br
• Canonical SMILES: OCc1cc(Br)cc(c1N)Br
• InChI: InChI=1S/C7H7Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2,11H,3,10H2
• InChIKey: GHUMSGGCKVMYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-3,5-dibromophenyl)methanol
• IUPAC Traditional name: (2-amino-3,5-dibromophenyl)methanol
• Synonyms: 2-Amino-3,5-dibromobenzyl Alcohol; 2-Amino-3,5-dibromo-benzenemethanol

Database IDs

• CAS Number: 50739-76-9
• PubChem SID: 162254132
• PubChem CID: 21320495

CALCULATED PROPERTIES

• Acid pKa: 14.803672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9143806
• LogD (pH = 7.4): 1.9144741
• Log P: 1.9144753
• Molar Refractivity: 52.8199 cm^3
• Polarizability: 19.865858 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 146-148°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A604615

Byproduct of Ambroxol synthesis.An impurity arising in the synthesis of Bromhexine (B678600).