5-chloro-6-(propan-2-yl)pyrimidin-4-ol

• ChemBase ID: 804306
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1(c(ncnc1C(C)C)O)Cl
• Canonical SMILES: CC(c1ncnc(c1Cl)O)C
• InChI: InChI=1S/C7H9ClN2O/c1-4(2)6-5(8)7(11)10-3-9-6/h3-4H,1-2H3,(H,9,10,11)
• InChIKey: BFLKFVOOUSQCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(propan-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-6-isopropylpyrimidin-4-ol
• Synonyms: 5-CHLORO-4-HYDROXY-6-ISOPROPYLPYRIMIDINE

Database IDs

• CAS Number: 162328-48-5

CALCULATED PROPERTIES

• Acid pKa: 10.660615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3195581
• LogD (pH = 7.4): 2.3193297
• Log P: 2.3195646
• Molar Refractivity: 43.6144 cm^3
• Polarizability: 16.563425 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%