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

• ChemBase ID: 72172
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: c1(ncc(cn1)C(C)C)O.Cl
• Canonical SMILES: CC(c1cnc(nc1)O)C.Cl
• InChI: InChI=1S/C7H10N2O.ClH/c1-5(2)6-3-8-7(10)9-4-6;/h3-5H,1-2H3,(H,8,9,10);1H
• InChIKey: PUMOFAGEFSQEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104153
• PubChem CID: 71299993

CALCULATED PROPERTIES

• Acid pKa: 13.958188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6699653
• LogD (pH = 7.4): 1.6699651
• Log P: 1.6699653
• Molar Refractivity: 38.84 cm^3
• Polarizability: 14.602785 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT