5-methylpyrimidin-2-ol hydrochloride

• ChemBase ID: 71648
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: c1c(cnc(n1)O)C.Cl
• Canonical SMILES: Cc1cnc(nc1)O.Cl
• InChI: InChI=1S/C5H6N2O.ClH/c1-4-2-6-5(8)7-3-4;/h2-3H,1H3,(H,6,7,8);1H
• InChIKey: IPYDCQOCPSBFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidin-2-ol hydrochloride
• IUPAC Traditional name: 5-methylpyrimidin-2-ol hydrochloride
• Synonyms: 5-Methylpyrimidin-2-ol hydrochloride

Database IDs

• CAS Number: 41398-85-0
• PubChem SID: 162037114
• PubChem CID: 71299243

CALCULATED PROPERTIES

• Acid pKa: 14.037768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93837744
• LogD (pH = 7.4): 0.93837744
• Log P: 0.93837756
• Molar Refractivity: 29.6904 cm^3
• Polarizability: 10.936889 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT