N-[2-chloro-6-(prop-2-en-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 32963
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)CC=C
• Canonical SMILES: C=CCc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H17ClN2O/c1-5-6-9-7-8-10(11(14)15-9)16-12(17)13(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,16,17)
• InChIKey: MCARBAQGMMBQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-6-(prop-2-en-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-chloro-6-(prop-2-en-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(6-Allyl-2-chloropyridin-3-yl)pivalamide; N-(6-Allyl-2-chloropyridin-3-yl)pivalamide

Database IDs

• CAS Number: 1142191-77-2
• MDL Number: MFCD11857710
• PubChem SID: 160996270
• PubChem CID: 46736833

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.6274185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5895271
• LogD (pH = 7.4): 3.5895042
• Log P: 3.5895288
• Molar Refractivity: 72.1961 cm^3
• Polarizability: 27.058224 Å^3
• Polar Surface Area: 41.99 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H17ClN2O

DETAILS

Sigma Aldrich - ADE000571

Other Notes
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