(5-bromopyridin-3-yl)methanol hydrochloride

• ChemBase ID: 256844
• Molecular Formular: C6H7BrClNO
• Molecular Mass: 224.48288
• Monoisotopic Mass: 222.93995353
• SMILES: n1cc(cc(Br)c1)CO.Cl
• Canonical SMILES: OCc1cc(Br)cnc1.Cl
• InChI: InChI=1S/C6H6BrNO.ClH/c7-6-1-5(4-9)2-8-3-6;/h1-3,9H,4H2;1H
• InChIKey: LWMKWJMLIFBMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromopyridin-3-yl)methanol hydrochloride
• IUPAC Traditional name: (5-bromopyridin-3-yl)methanol hydrochloride
• Synonyms: (5-bromopyridin-3-yl)methanol hydrochloride

Database IDs

• MDL Number: MFCD11836367
• PubChem SID: 164312754
• PubChem CID: 23445112

CALCULATED PROPERTIES

• Acid pKa: 14.592768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75561297
• LogD (pH = 7.4): 0.756959
• Log P: 0.75697625
• Molar Refractivity: 38.3398 cm^3
• Polarizability: 14.795934 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%