5-methylpyrimidin-4-ol

• ChemBase ID: 114455
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(ncncc1C)O
• Canonical SMILES: Cc1cncnc1O
• InChI: InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)
• InChIKey: SHLJOANTPJWIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-methylpyrimidin-4-ol
• Synonyms: 5-methylpyrimidin-4-ol; 5-methyl-4-pyrimidinol; 4-Hydroxy-5-methylpyrimidine

Database IDs

• CAS Number: 17758-52-0
• MDL Number: MFCD01646066
• PubChem SID: 162099524
• PubChem CID: 205324

CALCULATED PROPERTIES

• Acid pKa: 12.81733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8540442
• LogD (pH = 7.4): 0.85404736
• Log P: 0.854049
• Molar Refractivity: 30.0579 cm^3
• Polarizability: 10.932364 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.078

Product Information

• Purity: 95%; 95+%; 98%