2-tert-butylpyrimidin-5-ol

• ChemBase ID: 803633
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(cnc(nc1)C(C)(C)C)O
• Canonical SMILES: CC(c1ncc(cn1)O)(C)C
• InChI: InChI=1S/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3
• InChIKey: JARZKOYAUVCWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyrimidin-5-ol
• IUPAC Traditional name: 2-tert-butylpyrimidin-5-ol
• Synonyms: 2-TERT-BUTYLPYRIMIDIN-5-OL

CALCULATED PROPERTIES

• Acid pKa: 8.814106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0504797
• LogD (pH = 7.4): 2.0349295
• Log P: 2.0508177
• Molar Refractivity: 43.03 cm^3
• Polarizability: 16.435474 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%