2-(propan-2-yl)pyrimidin-5-ol

• ChemBase ID: 803636
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(cnc(nc1)C(C)C)O
• Canonical SMILES: CC(c1ncc(cn1)O)C
• InChI: InChI=1S/C7H10N2O/c1-5(2)7-8-3-6(10)4-9-7/h3-5,10H,1-2H3
• InChIKey: XCEXBOISODMPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)pyrimidin-5-ol
• IUPAC Traditional name: 2-isopropylpyrimidin-5-ol
• Synonyms: 2-ISOPROPYLPYRIMIDIN-5-OL

Database IDs

• CAS Number: 66739-84-2

CALCULATED PROPERTIES

• Acid pKa: 8.849722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4605167
• LogD (pH = 7.4): 1.4462411
• Log P: 1.4609036
• Molar Refractivity: 38.529 cm^3
• Polarizability: 14.5983715 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%