4,6-dimethyl-2-(methylamino)pyridine-3-carbonitrile

• ChemBase ID: 88565
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1c(c(c(cc1C)C)C#N)NC
• Canonical SMILES: CNc1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C9H11N3/c1-6-4-7(2)12-9(11-3)8(6)5-10/h4H,1-3H3,(H,11,12)
• InChIKey: QCHLKHPBQSTJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(methylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-(methylamino)pyridine-3-carbonitrile
• Synonyms: 4,6-Dimethyl-2-(methylamino)nicotinonitrile

Database IDs

• CAS Number: 783325-61-1
• MDL Number: MFCD04038974
• PubChem SID: 162075491
• PubChem CID: 12084892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2493953
• LogD (pH = 7.4): 1.3226757
• Log P: 1.3236969
• Molar Refractivity: 49.7627 cm^3
• Polarizability: 17.770557 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C; 148 - 149°C
• Hydrophobicity(logP): 1.755

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%