2-amino-4,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 42530
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1(c(c(cc(n1)C)C)C(=O)N)N
• Canonical SMILES: Cc1cc(C)c(c(n1)N)C(=O)N
• InChI: InChI=1S/C8H11N3O/c1-4-3-5(2)11-7(9)6(4)8(10)12/h3H,1-2H3,(H2,9,11)(H2,10,12)
• InChIKey: UYDGECQHZQNTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-4,6-dimethylpyridine-3-carboxamide
• Synonyms: 2-Amino-4,6-dimethylnicotinamide; 2-Amino-4,6-dimethylpyridine-3-carboxamide; 2-Amino-3-carbamoyl-4,6-dimethylpyridine

Database IDs

• CAS Number: 7144-20-9
• MDL Number: MFCD00138572
• PubChem SID: 162047293
• PubChem CID: 252216

CALCULATED PROPERTIES

• Acid pKa: 14.466201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91780925
• LogD (pH = 7.4): 0.41076592
• Log P: 0.6665368
• Molar Refractivity: 47.6261 cm^3
• Polarizability: 16.952333 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 166 °C; 162-166°C; 172-174°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%