methyl 2-(2,2-dimethylpropanamido)pyridine-4-carboxylate

• ChemBase ID: 16258
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1cnc(cc1C(=O)OC)NC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1ccnc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-12(2,3)11(16)14-9-7-8(5-6-13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: VIINVAGIQKVNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,2-dimethylpropanamido)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(2,2-dimethylpropanamido)pyridine-4-carboxylate
• Synonyms: 2-(2,2-Dimethyl-propionylamino)-isonicotinic acid methyl ester; 2-(2,2-Dimethyl-propionylamino)-isonicotinic acid methyl ester

Database IDs

• CAS Number: 470463-38-8
• MDL Number: MFCD04039862
• PubChem SID: 160979565
• PubChem CID: 17750159

CALCULATED PROPERTIES

• Acid pKa: 11.888557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3903985
• LogD (pH = 7.4): 2.3907368
• Log P: 2.3907547
• Molar Refractivity: 64.8053 cm^3
• Polarizability: 24.287048 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75.1-75.2°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H16N2O3

DETAILS

Sigma Aldrich - ADE000243

Other Notes
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