4-chloro-6-methoxypyridine-3-carbonitrile

• ChemBase ID: 246705
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c1(c(cc(nc1)OC)Cl)C#N
• Canonical SMILES: COc1ncc(c(c1)Cl)C#N
• InChI: InChI=1S/C7H5ClN2O/c1-11-7-2-6(8)5(3-9)4-10-7/h2,4H,1H3
• InChIKey: VEUHIOALPSVHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6-methoxypyridine-3-carbonitrile
• Synonyms: 4-chloro-6-methoxypyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD18415526
• PubChem SID: 164302615
• PubChem CID: 58204318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6525005
• LogD (pH = 7.4): 1.6525005
• Log P: 1.6525005
• Molar Refractivity: 41.2042 cm^3
• Polarizability: 15.732831 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%