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

• ChemBase ID: 51561
• Molecular Formular: C11H14ClN3O3
• Molecular Mass: 271.70016
• Monoisotopic Mass: 271.072369
• SMILES: c1cnc(c(c1Cl)/C=N/O)NC(=O)OC(C)(C)C
• Canonical SMILES: O/N=C/c1c(Cl)ccnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14ClN3O3/c1-11(2,3)18-10(16)15-9-7(6-14-17)8(12)4-5-13-9/h4-6,17H,1-3H3,(H,13,15,16)/b14-6+
• InChIKey: JOGZHNYBXXWRCI-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{4-chloro-3-[(hydroxyimino)methyl]pyridin-2-yl}carbamate; tert-butyl N-{4-chloro-3-[(1E)-(hydroxyimino)methyl]pyridin-2-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{4-chloro-3-[(hydroxyimino)methyl]pyridin-2-yl}carbamate; tert-butyl N-{4-chloro-3-[(1E)-(hydroxyimino)methyl]pyridin-2-yl}carbamate
• Synonyms: (E)-tert-Butyl 4-chloro-3-((hydroxyimino)methyl)pyridin-2-ylcarbamate; (E)-tert-Butyl 4-chloro-3-((hydroxyimino)methyl)pyridin-2-ylcarbamate; (E)-tert-Butyl 4-chloro-3-((hydroxyimino)methyl)-pyridin-2-ylcarbamate

Database IDs

• MDL Number: MFCD15530259
• PubChem SID: 162056324
• PubChem CID: 46318076

CALCULATED PROPERTIES

• Acid pKa: 7.974681
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.585318
• LogD (pH = 7.4): 2.4849486
• Log P: 2.587019
• Molar Refractivity: 69.7173 cm^3
• Polarizability: 25.772524 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14ClN3O3

DETAILS

Sigma Aldrich - ADE000101

Other Notes
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