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

• ChemBase ID: 270888
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1c(nccc1O)C(C)C
• Canonical SMILES: CC(c1nccc(n1)O)C
• InChI: InChI=1S/C7H10N2O/c1-5(2)7-8-4-3-6(10)9-7/h3-5H,1-2H3,(H,8,9,10)
• InChIKey: JJFMDOVUGJNEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03453289
• PubChem SID: 164326798
• PubChem CID: 12440895

CALCULATED PROPERTIES

• Acid pKa: 12.520797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0872612
• LogD (pH = 7.4): 2.0872753
• Log P: 2.0872788
• Molar Refractivity: 38.8425 cm^3
• Polarizability: 14.597519 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%