5-chloro-2-hydroxy-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 84240
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: n1c(c(c(c(c1C)Cl)C)C#N)O
• Canonical SMILES: N#Cc1c(O)nc(c(c1C)Cl)C
• InChI: InChI=1S/C8H7ClN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)
• InChIKey: CEIUMKPKEXHJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-2-hydroxy-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 5-chloro-2-hydroxy-4,6-dimethylnicotinonitrile

Database IDs

• CAS Number: 23819-92-3
• MDL Number: MFCD00052652
• PubChem SID: 162071356
• PubChem CID: 2781722

CALCULATED PROPERTIES

• Acid pKa: 9.8081455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1513767
• LogD (pH = 7.4): 2.1497278
• Log P: 2.151398
• Molar Refractivity: 46.3546 cm^3
• Polarizability: 17.331915 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%