methyl 3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate

• ChemBase ID: 32995
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C14H17ClN2O3/c1-14(2,3)13(19)17-10-7-5-9(16-12(10)15)6-8-11(18)20-4/h5-8H,1-4H3,(H,17,19)/b8-6+
• InChIKey: JSSQVTYEWVSSBO-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate; methyl (2E)-3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate; methyl (2E)-3-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]prop-2-enoate
• Synonyms: Methyl 3-(6-chloro-5-pivalamidopyridin-2-yl)acrylate; Methyl 3-(6-chloro-5-pivalamidopyridin-2-yl)-acrylate; Methyl 3-(6-chloro-5-pivalamidopyridin-2-yl)acrylate

Database IDs

• MDL Number: MFCD11857739
• PubChem SID: 160996302
• PubChem CID: 46736864

CALCULATED PROPERTIES

• Acid pKa: 11.74604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3927696
• LogD (pH = 7.4): 3.3927524
• Log P: 3.392771
• Molar Refractivity: 79.6565 cm^3
• Polarizability: 29.786491 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H17ClN2O3

DETAILS

Sigma Aldrich - ADE000604

Other Notes
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