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

• ChemBase ID: 38123
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1c(nc(nc1O)C1CC1)CCl
• Canonical SMILES: ClCc1cc(O)nc(n1)C1CC1
• InChI: InChI=1S/C8H9ClN2O/c9-4-6-3-7(12)11-8(10-6)5-1-2-5/h3,5H,1-2,4H2,(H,10,11,12)
• InChIKey: QAQUTJMSBGEFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00084963
• PubChem SID: 161001430
• PubChem CID: 3298575

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.604753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3947494
• LogD (pH = 7.4): 2.39475
• Log P: 2.3947527
• Molar Refractivity: 46.385 cm^3
• Polarizability: 17.583776 Å^3
• Polar Surface Area: 46.01 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false