N-methyl-4-(methylamino)pyridine-2-carboxamide

• ChemBase ID: 273708
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(c1cc(NC)ccn1)NC
• Canonical SMILES: CNc1ccnc(c1)C(=O)NC
• InChI: InChI=1S/C8H11N3O/c1-9-6-3-4-11-7(5-6)8(12)10-2/h3-5H,1-2H3,(H,9,11)(H,10,12)
• InChIKey: YKMVOSKHDGRIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(methylamino)pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-4-(methylamino)pyridine-2-carboxamide
• Synonyms: N-methyl-4-(methylamino)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD11504981
• PubChem SID: 164329618
• PubChem CID: 43517738

CALCULATED PROPERTIES

• Acid pKa: 14.508975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3999749
• LogD (pH = 7.4): -0.31272876
• Log P: -0.3114818
• Molar Refractivity: 47.698 cm^3
• Polarizability: 17.100685 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.983

Product Information

• Purity: 95%