N,5-dimethoxy-N-methylpyridine-3-carboxamide

• ChemBase ID: 32460
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(cncc(c1)C(=O)N(C)OC)OC
• Canonical SMILES: COc1cncc(c1)C(=O)N(OC)C
• InChI: InChI=1S/C9H12N2O3/c1-11(14-3)9(12)7-4-8(13-2)6-10-5-7/h4-6H,1-3H3
• InChIKey: WUSBOFJJDWHGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethoxy-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N,5-dimethoxy-N-methylpyridine-3-carboxamide
• Synonyms: N,5-Dimethoxy-N-methylnicotinamide; N,5-Dimethoxy-N-methylnicotinamide

Database IDs

• CAS Number: 1045855-73-9
• MDL Number: MFCD11052849
• PubChem SID: 160995767
• PubChem CID: 45361744

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.045318916
• LogD (pH = 7.4): 0.046976298
• Log P: 0.04699748
• Molar Refractivity: 50.5863 cm^3
• Polarizability: 19.216597 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H12N2O3

DETAILS

Sigma Aldrich - ADE000463

Other Notes
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