tert-butyl N-{4-[(1E)-(hydroxyimino)methyl]pyridin-2-yl}carbamate

• ChemBase ID: 801320
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: N(C(=O)OC(C)(C)C)c1nccc(c1)/C=N/O
• Canonical SMILES: O/N=C/c1ccnc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15N3O3/c1-11(2,3)17-10(15)14-9-6-8(7-13-16)4-5-12-9/h4-7,16H,1-3H3,(H,12,14,15)/b13-7+
• InChIKey: ARPMSUCIBKHMQT-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{4-[(1E)-(hydroxyimino)methyl]pyridin-2-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{4-[(1E)-(hydroxyimino)methyl]pyridin-2-yl}carbamate
• Synonyms: TERT-BUTYL 4-[(E)-(HYDROXYIMINO)METHYL]PYRIDIN-2-YLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 9.5860615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9821806
• LogD (pH = 7.4): 1.980154
• Log P: 1.9829742
• Molar Refractivity: 64.9125 cm^3
• Polarizability: 23.823744 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%