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

• ChemBase ID: 59267
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1c(nccc1C(C)C)O
• Canonical SMILES: Oc1nccc(n1)C(C)C
• InChI: InChI=1S/C7H10N2O/c1-5(2)6-3-4-8-7(10)9-6/h3-5H,1-2H3,(H,8,9,10)
• InChIKey: WIFRPAGGWKZFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1243250-08-9
• MDL Number: MFCD17078849
• PubChem SID: 162064030
• PubChem CID: 21305445

CALCULATED PROPERTIES

• Acid pKa: 13.644617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7998477
• LogD (pH = 7.4): 1.7998482
• Log P: 1.7998484
• Molar Refractivity: 38.4421 cm^3
• Polarizability: 14.601999 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