6-chloro-2,4-bis(dimethylamino)pyridine-3-carbonitrile

• ChemBase ID: 81594
• Molecular Formular: C10H13ClN4
• Molecular Mass: 224.69002
• Monoisotopic Mass: 224.08287412
• SMILES: n1c(c(c(cc1Cl)N(C)C)C#N)N(C)C
• Canonical SMILES: N#Cc1c(cc(nc1N(C)C)Cl)N(C)C
• InChI: InChI=1S/C10H13ClN4/c1-14(2)8-5-9(11)13-10(15(3)4)7(8)6-12/h5H,1-4H3
• InChIKey: NYYRIEUQPBVZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,4-bis(dimethylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-2,4-bis(dimethylamino)pyridine-3-carbonitrile
• Synonyms: 6-Chloro-2,4-di(dimethylamino)nicotinonitrile

Database IDs

• CAS Number: 35022-97-0
• MDL Number: MFCD00052641
• PubChem SID: 162068713
• PubChem CID: 2777489

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2454317
• LogD (pH = 7.4): 2.246424
• Log P: 2.2464366
• Molar Refractivity: 64.6595 cm^3
• Polarizability: 22.857807 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true