4-ethyl-6-hydroxypyrimidine-5-carbonitrile

• ChemBase ID: 804323
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(c(ncnc1O)CC)C#N
• Canonical SMILES: CCc1ncnc(c1C#N)O
• InChI: InChI=1S/C7H7N3O/c1-2-6-5(3-8)7(11)10-4-9-6/h4H,2H2,1H3,(H,9,10,11)
• InChIKey: MTOPZJGCRGNWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-hydroxypyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-ethyl-6-hydroxypyrimidine-5-carbonitrile
• Synonyms: 4-ETHYL-6-HYDROXYPYRIMIDINE-5-CARBONITRILE

CALCULATED PROPERTIES

• Acid pKa: 10.818782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0286278
• LogD (pH = 7.4): 1.0284668
• Log P: 1.0286299
• Molar Refractivity: 39.9567 cm^3
• Polarizability: 14.621033 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%