N,N′-Bis(benzyloxycarbonyl)-1H-pyrazole-1-carboxamidine - ≥98%(HPLC) , CAS No.152120-55-3

CAS: 152120-55-3 Cat. No.: N138275 Molecular Weight: 378.38 EC Number: 628-402-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

Benzyl ((((benzyloxy)carbonyl)amino)-(1H-pyrazol-1-yl)methylene)carbamate | Benzyl ((((benzyloxy)carbonyl)amino)(1H-pyrazol-1-yl)methylene)carbamate | A809261 | AM84479 | benzyl (NZ)-N-[phenylmethoxycarbonylamino(pyrazol-1-yl)methylidene]carbamate | N,N'-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzyl ((((benzyloxy)carbonyl)amino)-(1H-pyrazol-1-yl)methylene)carbamate | Benzyl ((((benzyloxy)carbonyl)amino)(1H-pyrazol-1-yl)methylene)carbamate | A809261 | AM84479 | benzyl (NZ)-N-[phenylmethoxycarbonylamino(pyrazol-1-yl)methylidene]carbamate | N, N'-

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488195729
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195729
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NC(=NC(=O)OCC2=CC=CC=C2)N3C=CC=N3
• IUPAC Name: benzyl (NZ)-N-[phenylmethoxycarbonylamino(pyrazol-1-yl)methylidene]carbamate
• InChIKey: NRBUVVTTYMTSKM-UHFFFAOYSA-N
• INCHI: 1S/C20H18N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,25,26)
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)N/C(=N/C(=O)OCC2=CC=CC=C2)/N3C=CC=N3
• WGK Germany: 3
• Molecular Weight: 378.38
• Reaxy-Rn: 6160514
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6160514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Pyrazoles Heteroaromatic compounds Carbamate esters Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Azole - Pyrazole - Carbamic acid ester - Heteroaromatic compound - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Imine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 93 °C
• Molecular Weight: 378.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 378.133 Da
• Monoisotopic Mass: 378.133 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 542.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1