benzyl N-(1H-pyrazole-1-carboximidoyl)carbamate

• ChemBase ID: 148479
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c1ccc(cc1)COC(=O)NC(=N)n1cccn1
• Canonical SMILES: O=C(NC(=N)n1cccn1)OCc1ccccc1
• InChI: InChI=1S/C12H12N4O2/c13-11(16-8-4-7-14-16)15-12(17)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,15,17)
• InChIKey: BXUMISWXFKCEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(1H-pyrazole-1-carboximidoyl)carbamate
• IUPAC Traditional name: benzyl N-(pyrazole-1-carboximidoyl)carbamate
• Synonyms: Benzyl N-[imino(1-pyrazolyl)methyl]carbamate; Z-1H-pyrazole-1-carboxamidine; N-(Benzyloxycarbonyl)-1H-pyrazole-1-carboxamidine; N-Z-1H-pyrazole-1-carboxamidine; N-Benzyloxycarbonyl-1H-pyrazole-1-carboxamidine; N-[亚氨基(1-吡唑基)甲基]氨基甲酸苄酯; Z-1H-吡唑-1-甲脒; N-(苄氧羰基)-1H-吡唑-1-甲脒; N-苄氧基羰基-1H-吡唑-1-甲脒

Database IDs

• CAS Number: 152120-62-2
• MDL Number: MFCD00274657
• PubChem SID: 24868717; 162242654
• PubChem CID: 11857377

CALCULATED PROPERTIES

• Acid pKa: 9.700689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6370808
• LogD (pH = 7.4): 1.6639485
• Log P: 1.6662608
• Molar Refractivity: 86.5814 cm^3
• Polarizability: 24.896519 Å^3
• Polar Surface Area: 80.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C(lit.); 106-110°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C12H12N4O2

DETAILS

Sigma Aldrich - 452661

Packaging
1 g in glass bottle