tert-butyl 2-(N'-hydroxycarbamimidoyl)-1H-pyrrole-1-carboxylate

• ChemBase ID: 300210
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: C(=N\O)(\N)/c1n(ccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O/N=C(/c1cccn1C(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C10H15N3O3/c1-10(2,3)16-9(14)13-6-4-5-7(13)8(11)12-15/h4-6,15H,1-3H3,(H2,11,12)
• InChIKey: OZOPPCCPRLPORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(N'-hydroxycarbamimidoyl)-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(N'-hydroxycarbamimidoyl)pyrrole-1-carboxylate
• Synonyms: 1-Boc-pyrrole-2-carboxamidoxime

Database IDs

• MDL Number: MFCD11975692

CALCULATED PROPERTIES

• Acid pKa: 11.09502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8813603
• LogD (pH = 7.4): 0.8833634
• Log P: 0.8834777
• Molar Refractivity: 58.416 cm^3
• Polarizability: 22.423761 Å^3
• Polar Surface Area: 89.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%