5-chloro-2-cyclopropyl-6-methylpyrimidin-4-ol

• ChemBase ID: 53931
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C1C(C1)c1nc(c(c(n1)O)Cl)C
• Canonical SMILES: Cc1nc(nc(c1Cl)O)C1CC1
• InChI: InChI=1S/C8H9ClN2O/c1-4-6(9)8(12)11-7(10-4)5-2-3-5/h5H,2-3H2,1H3,(H,10,11,12)
• InChIKey: VYMBUMVBJGWSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-cyclopropyl-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-2-cyclopropyl-6-methylpyrimidin-4-ol
• Synonyms: 5-Chloro-2-cyclopropyl-6-methyl-pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00114339
• PubChem SID: 162058694
• PubChem CID: 2726420

CALCULATED PROPERTIES

• Acid pKa: 11.583989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3817487
• LogD (pH = 7.4): 2.3817325
• Log P: 2.3817604
• Molar Refractivity: 46.4366 cm^3
• Polarizability: 17.602259 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

Product Information

• Purity: 95+%