6-hydroxy-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 254923
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1(c(=O)n(c(cc1C)O)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(n(c1=O)C)O
• InChI: InChI=1S/C8H8N2O2/c1-5-3-7(11)10(2)8(12)6(5)4-9/h3,11H,1-2H3
• InChIKey: RTTKVNNZRGYCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• Synonyms: 6-hydroxy-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 27074-03-9
• MDL Number: MFCD00044065
• PubChem SID: 164310833
• PubChem CID: 113347

CALCULATED PROPERTIES

• Acid pKa: 6.8129487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41111657
• LogD (pH = 7.4): -0.2547699
• Log P: 0.43173942
• Molar Refractivity: 53.5561 cm^3
• Polarizability: 15.970274 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.271

Product Information

• Purity: 95%; 95+%; 97%