tert-butyl N-{3-[(1E)-(hydroxyimino)methyl]pyridin-4-yl}carbamate

• ChemBase ID: 814455
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: N(C(=O)OC(C)(C)C)c1c(cncc1)/C=N/O
• Canonical SMILES: O/N=C/c1cnccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15N3O3/c1-11(2,3)17-10(15)14-9-4-5-12-6-8(9)7-13-16/h4-7,16H,1-3H3,(H,12,14,15)/b13-7+
• InChIKey: ALSNIZDZQRKBMU-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196482-67-3

CALCULATED PROPERTIES

• Acid pKa: 9.159063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3638482
• LogD (pH = 7.4): 1.3804959
• Log P: 1.3885167
• Molar Refractivity: 64.599 cm^3
• Polarizability: 23.821344 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%