(4-chloropyridin-3-yl)methanol hydrochloride

• ChemBase ID: 293171
• Molecular Formular: C6H7Cl2NO
• Molecular Mass: 180.03188
• Monoisotopic Mass: 178.99046921
• SMILES: OCc1c(Cl)ccnc1.Cl
• Canonical SMILES: OCc1cnccc1Cl.Cl
• InChI: InChI=1S/C6H6ClNO.ClH/c7-6-1-2-8-3-5(6)4-9;/h1-3,9H,4H2;1H
• InChIKey: OPXGRFCMPCHNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloropyridin-3-yl)methanol hydrochloride
• IUPAC Traditional name: (4-chloropyridin-3-yl)methanol hydrochloride
• Synonyms: (4-Chloropyridin-3-yl)methanol hydrochloride

Database IDs

• CAS Number: 245124-17-8
• PubChem SID: 180678702
• PubChem CID: 71607202

CALCULATED PROPERTIES

• Acid pKa: 14.399826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58599585
• LogD (pH = 7.4): 0.5921886
• Log P: 0.5922683
• Molar Refractivity: 35.5218 cm^3
• Polarizability: 13.793148 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%