4-(hydroxymethyl)pyridin-3-ol hydrochloride

• ChemBase ID: 289878
• Molecular Formular: C6H8ClNO2
• Molecular Mass: 161.58622
• Monoisotopic Mass: 161.02435618
• SMILES: Oc1c(CO)ccnc1.Cl
• Canonical SMILES: OCc1ccncc1O.Cl
• InChI: InChI=1S/C6H7NO2.ClH/c8-4-5-1-2-7-3-6(5)9;/h1-3,8-9H,4H2;1H
• InChIKey: IEVWQHMPMFJLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)pyridin-3-ol hydrochloride
• IUPAC Traditional name: 4-(hydroxymethyl)pyridin-3-ol hydrochloride
• Synonyms: 4-(Hydroxymethyl)pyridin-3-ol hydrochloride

Database IDs

• CAS Number: 67992-19-2
• PubChem SID: 180675409
• PubChem CID: 12414073

CALCULATED PROPERTIES

• Acid pKa: 9.07143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4553897
• LogD (pH = 7.4): -0.3272336
• Log P: -0.3153417
• Molar Refractivity: 32.6979 cm^3
• Polarizability: 12.511304 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%