tert-butyl N-{6-[(Z)-N'-hydroxycarbamimidoyl]pyridin-3-yl}carbamate

• ChemBase ID: 294976
• Molecular Formular: C11H16N4O3
• Molecular Mass: 252.26974
• Monoisotopic Mass: 252.12224039
• SMILES: C(=O)(Nc1ccc(nc1)/C(=N/O)/N)OC(C)(C)C
• Canonical SMILES: O/N=C(/c1ccc(cn1)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C11H16N4O3/c1-11(2,3)18-10(16)14-7-4-5-8(13-6-7)9(12)15-17/h4-6,17H,1-3H3,(H2,12,15)(H,14,16)
• InChIKey: LCLNLJVXCKBBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{6-[(Z)-N'-hydroxycarbamimidoyl]pyridin-3-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{6-[(Z)-N'-hydroxycarbamimidoyl]pyridin-3-yl}carbamate
• Synonyms: 5-(Boc-amino)pyridine-2-carboxamidoxime; 5-(Boc-氨基)吡啶-2-甲胺肟

Database IDs

• MDL Number: MFCD20265338
• PubChem SID: 180680507
• PubChem CID: 73994962

CALCULATED PROPERTIES

• Acid pKa: 9.923131
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9692537
• LogD (pH = 7.4): 0.9683583
• Log P: 0.9696716
• Molar Refractivity: 66.8435 cm^3
• Polarizability: 24.979767 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%