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

• ChemBase ID: 44860
• Molecular Formular: C14H17BrN2O3
• Molecular Mass: 341.20038
• Monoisotopic Mass: 340.04225441
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc(c(c1)NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C14H17BrN2O3/c1-14(2,3)13(19)17-10-7-9(8-16-12(10)15)5-6-11(18)20-4/h5-8H,1-4H3,(H,17,19)/b6-5+
• InChIKey: RGHUFWUEXYUPNE-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12401646
• PubChem SID: 162049623
• PubChem CID: 46737846

CALCULATED PROPERTIES

• Acid pKa: 11.676612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.309158
• LogD (pH = 7.4): 3.3091407
• Log P: 3.3091626
• Molar Refractivity: 82.7025 cm^3
• Polarizability: 30.71053 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): C14H17BrN2O3

DETAILS

Sigma Aldrich - ADE000648

Other Notes
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