5-(chloromethyl)-4-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride

• ChemBase ID: 121786
• Molecular Formular: C8H11Cl2NO2
• Molecular Mass: 224.08444
• Monoisotopic Mass: 223.01668396
• SMILES: c1(c(c(ncc1CCl)C)O)CO.Cl
• Canonical SMILES: OCc1c(CCl)cnc(c1O)C.Cl
• InChI: InChI=1S/C8H10ClNO2.ClH/c1-5-8(12)7(4-11)6(2-9)3-10-5;/h3,11-12H,2,4H2,1H3;1H
• InChIKey: MNGWGXOGHYAVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-4-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)-4-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride
• Synonyms: 5-(chloromethyl)-4-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride

Database IDs

• PubChem SID: 162216139
• PubChem CID: 12450872

CALCULATED PROPERTIES

• Acid pKa: 9.438847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.02144768
• LogD (pH = 7.4): 0.39024383
• Log P: 0.40327057
• Molar Refractivity: 47.1563 cm^3
• Polarizability: 17.974546 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl