N-[2-chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 65596
• Molecular Formular: C13H18ClIN2O3
• Molecular Mass: 412.65109
• Monoisotopic Mass: 412.00506813
• SMILES: c1c(nc(c(c1C(OC)OC)NC(=O)C(C)(C)C)Cl)I
• Canonical SMILES: COC(c1cc(I)nc(c1NC(=O)C(C)(C)C)Cl)OC
• InChI: InChI=1S/C13H18ClIN2O3/c1-13(2,3)12(18)17-9-7(11(19-4)20-5)6-8(15)16-10(9)14/h6,11H,1-5H3,(H,17,18)
• InChIKey: MWUNRCWWDRWFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl)pivalamide; N-(2-Chloro-4-(dimethoxymethyl)--6-iodopyridin-3-yl)pivalamide; N-(2-Chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl)pivalamide

Database IDs

• MDL Number: MFCD20487006
• PubChem SID: 162031335
• PubChem CID: 71299097

CALCULATED PROPERTIES

• Acid pKa: 11.174768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7332525
• LogD (pH = 7.4): 3.733184
• Log P: 3.7332535
• Molar Refractivity: 88.7514 cm^3
• Polarizability: 34.087612 Å^3
• Polar Surface Area: 60.45 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): C13H18ClIN2O3

DETAILS

Sigma Aldrich - ADE000232

Other Notes
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