methyl 6-chloro-5-(2,2-dimethylpropanamido)pyridine-2-carboxylate

• ChemBase ID: 32978
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H15ClN2O3/c1-12(2,3)11(17)15-7-5-6-8(10(16)18-4)14-9(7)13/h5-6H,1-4H3,(H,15,17)
• InChIKey: MRLNFXVKFSJUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-5-(2,2-dimethylpropanamido)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-chloro-5-(2,2-dimethylpropanamido)pyridine-2-carboxylate
• Synonyms: Methyl 6-chloro-5-pivalamidopicolinate; Methyl 6-chloro-5-pivalamidopicolinate

Database IDs

• CAS Number: 1142191-95-4
• MDL Number: MFCD11857724
• PubChem SID: 160996285
• PubChem CID: 46736848

CALCULATED PROPERTIES

• Acid pKa: 11.368065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8063688
• LogD (pH = 7.4): 2.806325
• Log P: 2.8063693
• Molar Refractivity: 69.9859 cm^3
• Polarizability: 26.287857 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H15ClN2O3

DETAILS

Sigma Aldrich - ADE000588

Other Notes
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