N-[2-chloro-6-(dimethoxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 32986
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)C(OC)OC
• Canonical SMILES: COC(c1ccc(c(n1)Cl)NC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C13H19ClN2O3/c1-13(2,3)12(17)16-8-6-7-9(15-10(8)14)11(18-4)19-5/h6-7,11H,1-5H3,(H,16,17)
• InChIKey: IBYNTMNMQOXZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-6-(dimethoxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-chloro-6-(dimethoxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-6-(dimethoxymethyl)pyridin-3-yl)pivalamide; N-(2-Chloro-6-(dimethoxymethyl)pyridin-3-yl)pivalamide; N-(2-Chloro-6-(dimethoxymethyl)pyridin-3-yl)-pivalamide

Database IDs

• CAS Number: 1142192-06-0
• MDL Number: MFCD11857732
• PubChem SID: 160996293
• PubChem CID: 46736856

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.928677
• LogD (pH = 7.4): 2.9286528
• Log P: 2.9286776
• Molar Refractivity: 75.3271 cm^3
• Polarizability: 28.734983 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.620984

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H19ClN2O3

DETAILS

Sigma Aldrich - ADE000596

Other Notes
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