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

• ChemBase ID: 53160
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(nc(cc(n1)O)C)CCl
• Canonical SMILES: ClCc1nc(C)cc(n1)O
• InChI: InChI=1S/C6H7ClN2O/c1-4-2-6(10)9-5(3-7)8-4/h2H,3H2,1H3,(H,8,9,10)
• InChIKey: KLGVEJTYDFQICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23862-02-4
• MDL Number: MFCD00129146
• PubChem SID: 162057923
• PubChem CID: 4202488

CALCULATED PROPERTIES

• Acid pKa: 11.898251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.679552
• LogD (pH = 7.4): 1.6795422
• Log P: 1.6795558
• Molar Refractivity: 38.9858 cm^3
• Polarizability: 14.646077 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.37

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%