tert-butyl N-{5-[(E)-N'-hydroxycarbamimidoyl]pyridin-2-yl}carbamate

• ChemBase ID: 297849
• Molecular Formular: C11H16N4O3
• Molecular Mass: 252.26974
• Monoisotopic Mass: 252.12224039
• SMILES: CC(C)(C)OC(=O)Nc1ccc(cn1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(nc1)NC(=O)OC(C)(C)C)/N
• InChI: InChI=1S/C11H16N4O3/c1-11(2,3)18-10(16)14-8-5-4-7(6-13-8)9(12)15-17/h4-6,17H,1-3H3,(H2,12,15)(H,13,14,16)
• InChIKey: RSWVSNRXZXOCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{5-[(E)-N'-hydroxycarbamimidoyl]pyridin-2-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{5-[(E)-N'-hydroxycarbamimidoyl]pyridin-2-yl}carbamate
• Synonyms: 2-(Boc-amino)pyridine-5-carboxamide oxime; 6-(Boc-amino)nicotinamidoxime; 6-(Boc-氨基)烟碱胺肟

Database IDs

• MDL Number: MFCD16294506
• PubChem SID: 180683380
• PubChem CID: 73995243

CALCULATED PROPERTIES

• Acid pKa: 10.730438
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1712087
• LogD (pH = 7.4): 1.1779853
• Log P: 1.1782788
• Molar Refractivity: 67.529 cm^3
• Polarizability: 24.978903 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125°C

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: P280G-P305+P351+P338

Product Information

• Purity: 97%