2-(2,2-dimethylpropanamido)-N-methoxy-N-methylpyridine-4-carboxamide

• ChemBase ID: 23717
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1cnc(cc1C(=O)N(C)OC)NC(=O)C(C)(C)C
• Canonical SMILES: CON(C(=O)c1ccnc(c1)NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C13H19N3O3/c1-13(2,3)12(18)15-10-8-9(6-7-14-10)11(17)16(4)19-5/h6-8H,1-5H3,(H,14,15,18)
• InChIKey: ZECTXKVADDIPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-N-methoxy-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-N-methoxy-N-methylpyridine-4-carboxamide
• Synonyms: 2-(2,2-Dimethyl-propionylamino)-N-methoxy-N-methyl-isonicotinamide; 2-(2,2-Dimethyl-propionylamino)-N-methoxy-N-methyl-isonicotinamide

Database IDs

• MDL Number: MFCD08235122
• PubChem SID: 160987024
• PubChem CID: 24229161

CALCULATED PROPERTIES

• Acid pKa: 11.899385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8362519
• LogD (pH = 7.4): 1.8363584
• Log P: 1.8363731
• Molar Refractivity: 73.002 cm^3
• Polarizability: 27.086653 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H19N3O3

DETAILS

Sigma Aldrich - ADE000295

Other Notes
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