2-tert-butyl-6-(chloromethyl)pyrimidin-4-ol

• ChemBase ID: 84340
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1c(cc(nc1C(C)(C)C)CCl)O
• Canonical SMILES: ClCc1cc(O)nc(n1)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2O/c1-9(2,3)8-11-6(5-10)4-7(13)12-8/h4H,5H2,1-3H3,(H,11,12,13)
• InChIKey: AFCJXOQFNHHFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-(chloromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-tert-butyl-6-(chloromethyl)pyrimidin-4-ol
• Synonyms: 2-(tert-Butyl)-6-(chloromethyl)pyrimidin-4-ol

Database IDs

• CAS Number: 94171-08-1
• MDL Number: MFCD00084911
• PubChem SID: 162071456
• PubChem CID: 2781917

CALCULATED PROPERTIES

• Acid pKa: 12.594841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4550984
• LogD (pH = 7.4): 3.4550986
• Log P: 3.4551013
• Molar Refractivity: 52.6882 cm^3
• Polarizability: 20.12363 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant