6-(chloromethyl)-2-methylpyrimidin-4-ol

• ChemBase ID: 38122
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1c(nc(nc1O)C)CCl
• Canonical SMILES: ClCc1cc(O)nc(n1)C
• InChI: InChI=1S/C6H7ClN2O/c1-4-8-5(3-7)2-6(10)9-4/h2H,3H2,1H3,(H,8,9,10)
• InChIKey: BMLCQHXPAJVVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)-2-methylpyrimidin-4-ol
• Synonyms: 6-(Chloromethyl)-2-methylpyrimidin-4-ol

Database IDs

• CAS Number: 35252-96-1
• MDL Number: MFCD00129130
• PubChem SID: 161001429
• PubChem CID: 4371856

CALCULATED PROPERTIES

• Acid pKa: 12.658879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6795487
• LogD (pH = 7.4): 1.679544
• Log P: 1.6795558
• Molar Refractivity: 38.9858 cm^3
• Polarizability: 14.645893 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false