tert-butyl N-(1H-pyrazole-1-carboximidoyl)carbamate

• ChemBase ID: 146669
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: CC(C)(C)OC(=O)NC(=N)n1cccn1
• Canonical SMILES: O=C(OC(C)(C)C)NC(=N)n1cccn1
• InChI: InChI=1S/C9H14N4O2/c1-9(2,3)15-8(14)12-7(10)13-6-4-5-11-13/h4-6H,1-3H3,(H2,10,12,14)
• InChIKey: IGSFMHYSWZUENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1H-pyrazole-1-carboximidoyl)carbamate
• IUPAC Traditional name: tert-butyl N-(pyrazole-1-carboximidoyl)carbamate
• Synonyms: N-Boc-1H-pyrazole-1-carboxamidine; N-Boc-1H-吡唑-1-甲脒; N-Boc-1H-吡唑-1-甲酰胺

Database IDs

• CAS Number: 152120-61-1
• MDL Number: MFCD00216663
• Beilstein Number: 6141956
• PubChem SID: 162240862; 24867719
• PubChem CID: 9605068

CALCULATED PROPERTIES

• Acid pKa: 9.697811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.949192
• LogD (pH = 7.4): 0.9931756
• Log P: 0.9957473
• Molar Refractivity: 75.7744 cm^3
• Polarizability: 20.866323 Å^3
• Polar Surface Area: 80.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C; 97-101 °C(lit.); 97-101°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• 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-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 97%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C9H14N4O2

DETAILS

Sigma Aldrich - 442011

Packaging
5 g in glass bottle