[3-(hydroxymethyl)pyridin-2-yl]methanol hydrochloride

• ChemBase ID: 247610
• Molecular Formular: C7H10ClNO2
• Molecular Mass: 175.6128
• Monoisotopic Mass: 175.04000625
• SMILES: c1(c(nccc1)CO)CO.Cl
• Canonical SMILES: OCc1ncccc1CO.Cl
• InChI: InChI=1S/C7H9NO2.ClH/c9-4-6-2-1-3-8-7(6)5-10;/h1-3,9-10H,4-5H2;1H
• InChIKey: XHNKWLMBRMJUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)pyridin-2-yl]methanol hydrochloride
• IUPAC Traditional name: [3-(hydroxymethyl)pyridin-2-yl]methanol hydrochloride
• Synonyms: [3-(hydroxymethyl)pyridin-2-yl]methanol hydrochloride; 2,3-Dihydroxymethylpyridine hydrochloride

Database IDs

• CAS Number: 423169-40-8
• MDL Number: MFCD08436996
• PubChem SID: 164303520
• PubChem CID: 17750570

CALCULATED PROPERTIES

• Acid pKa: 13.990814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7250274
• LogD (pH = 7.4): -0.69801074
• Log P: -0.69765425
• Molar Refractivity: 37.0107 cm^3
• Polarizability: 14.352716 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.031

Product Information

• Purity: 95%; 95+%