tert-butyl N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methyl}carbamate

• ChemBase ID: 44883
• Molecular Formular: C14H21ClN2O4
• Molecular Mass: 316.78054
• Monoisotopic Mass: 316.11898484
• SMILES: c1cnc(c(c1CNC(=O)OC(C)(C)C)C(OC)OC)Cl
• Canonical SMILES: COC(c1c(ccnc1Cl)CNC(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C14H21ClN2O4/c1-14(2,3)21-13(18)17-8-9-6-7-16-11(15)10(9)12(19-4)20-5/h6-7,12H,8H2,1-5H3,(H,17,18)
• InChIKey: ZSEDANFFTGJKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methyl}carbamate
• Synonyms: tert-Butyl (2-chloro-3-(dimethoxymethyl)pyridin-4-yl)methylcarbamate; tert-Butyl (2-chloro-3-(dimethoxymethyl)pyridin-4-yl)methylcarbamate

Database IDs

• MDL Number: MFCD12922740
• PubChem SID: 162049646
• PubChem CID: 46737865

CALCULATED PROPERTIES

• Acid pKa: 13.378043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3523355
• LogD (pH = 7.4): 2.35234
• Log P: 2.3523405
• Molar Refractivity: 80.4618 cm^3
• Polarizability: 31.298256 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H21ClN2O4

DETAILS

Sigma Aldrich - ADE000674

Other Notes
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