tert-butyl N-[(1Z)-{[(tert-butoxy)carbonyl]amino}(1H-pyrazol-1-yl)methylidene]carbamate

• ChemBase ID: 67967
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: C(=O)(/N=C(\n1nccc1)/NC(=O)OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/C(=N/C(=O)OC(C)(C)C)/n1cccn1
• InChI: InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)
• InChIKey: QFNFDHNZVTWZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1Z)-{[(tert-butoxy)carbonyl]amino}(1H-pyrazol-1-yl)methylidene]carbamate; tert-butyl N-[(1Z)-{[(tert-butoxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl]carbamate; tert-butyl N-({[(tert-butoxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl)carbamate; tert-butyl N-({[(tert-butoxy)carbonyl]amino}(1H-pyrazol-1-yl)methylidene)carbamate
• IUPAC Traditional name: tert-butyl N-[(1Z)-[(tert-butoxycarbonyl)amino](pyrazol-1-yl)methylidene]carbamate; tert-butyl N-[(1Z)-[(tert-butoxycarbonyl)imino](pyrazol-1-yl)methyl]carbamate; tert-butyl N-{[(tert-butoxycarbonyl)imino](pyrazol-1-yl)methyl}carbamate; tert-butyl N-{[(tert-butoxycarbonyl)amino](pyrazol-1-yl)methylidene}carbamate
• Synonyms: tert-Butyl [(Boc-amino)(1H-pyrazol-1-yl)methylene]carbamate; tert-Butyl (((tert-butoxycarbonyl)amino)(1H-pyrazol-1-yl)methylene)carbamate; N,N′-Di-Boc-1H-pyrazole-1-carboxamidine; N,N'-Bis(tert-butoxycarbonyl)-1H-pyrazole-1-carboximidamide; 1H-Pyrazole-1-carboxamidine, N,N'-Bis-BOC protected; N,N′-二-Boc-1H-1-胍基吡唑

Database IDs

• CAS Number: 152120-54-2
• MDL Number: MFCD01075122
• PubChem SID: 162033700; 24867177
• PubChem CID: 6383521

CALCULATED PROPERTIES

• Acid pKa: 9.314696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2054152
• LogD (pH = 7.4): 2.2008514
• Log P: 2.205503
• Molar Refractivity: 90.1546 cm^3
• Polarizability: 30.871492 Å^3
• Polar Surface Area: 94.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.); 86-90°C

Safety Information

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

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C14H22N4O4

DETAILS

Sigma Aldrich - 434167

Packaging
1, 5, 25 g in glass bottle