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

• ChemBase ID: 114310
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1c(ncnc1O)C(C)C
• Canonical SMILES: CC(c1ncnc(c1)O)C
• InChI: InChI=1S/C7H10N2O/c1-5(2)6-3-7(10)9-4-8-6/h3-5H,1-2H3,(H,8,9,10)
• InChIKey: ZNWRDDRXQOKOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-isopropylpyrimidin-4-ol
• Synonyms: 6-isopropylpyrimidin-4-ol; 6-isopropyl-4-pyrimidinol; 6-(propan-2-yl)pyrimidin-4-ol

Database IDs

• CAS Number: 124703-81-7
• MDL Number: MFCD09909771
• PubChem SID: 162099332
• PubChem CID: 14672628

CALCULATED PROPERTIES

• Acid pKa: 12.435518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7155097
• LogD (pH = 7.4): 1.7155159
• Log P: 1.7155199
• Molar Refractivity: 38.8096 cm^3
• Polarizability: 14.595934 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Partition Coefficient: 0.768
• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%; 95+%; 98%