2-chloro-4-(methylamino)pyridine-3-carbonitrile

• ChemBase ID: 806483
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(c(c(ncc1)Cl)C#N)NC
• Canonical SMILES: CNc1ccnc(c1C#N)Cl
• InChI: InChI=1S/C7H6ClN3/c1-10-6-2-3-11-7(8)5(6)4-9/h2-3H,1H3,(H,10,11)
• InChIKey: KVEWZFUOTWMHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(methylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-(methylamino)pyridine-3-carbonitrile
• Synonyms: 2-CHLORO-4-(METHYLAMINO)NICOTINONITRILE

Database IDs

• CAS Number: 676601-68-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90861166
• LogD (pH = 7.4): 0.9086688
• Log P: 0.90866953
• Molar Refractivity: 45.6826 cm^3
• Polarizability: 16.220396 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%