N,N′-Di-Boc-1H-pyrazole-1-carboxamidine - ≥98% , CAS No.152120-54-2

CAS: 152120-54-2 Cat. No.: D102426 Peso molecular: 310.35 Número EC: 629-085-8

GRADE & PURITY ≥98%

Synonyms

N,N'-Bis-Boc-1-Guanylpyrazol | tert-Butyl (((tert-butoxycarbonyl)amino)(1H-pyrazol-1-yl)methylene)carbamate | Z1741971467 | A809260 | DTXSID90423002 | AS-11124 | N,N'-Di-Boc-1H-pyrazole-1-carboximidamide | tert-butyl N-({[(tert-butoxy)carbonyl]amino}(1H-p

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

N, N'-Bis-Boc-1-Guanylpyrazol | tert-Butyl (((tert-butoxycarbonyl)amino)(1H-pyrazol-1-yl)methylene)carbamate | Z1741971467 | A809260 | DTXSID90423002 | AS-11124 | N, N'-Di-Boc-1H-pyrazole-1-carboximidamide | tert-butyl N-({[(tert-butoxy)carbonyl]amino}(1H-p

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488195734
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195734
• Sonrisas canónicas: CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)N1C=CC=N1
• IUPAC Name: tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate
• InChIKey: QFNFDHNZVTWZED-UHFFFAOYSA-N
• 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)
• Isómeros SMILES: CC(C)(C)OC(=O)N/C(=N/C(=O)OC(C)(C)C)/N1C=CC=N1
• WGK Alemania: 3
• Peso molecular: 310.35
• Reaxy-Rn: 6151899
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6151899&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazoles
• Alternative Parents: 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: Pyrazole - Carbamic acid ester - Heteroaromatic compound - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Imine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water. Soluble in methanol, and chloroform.
• Punto de fusión (°C): 86-90°C
• Peso molecular: 310.350 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 310.164 Da
• Monoisotopic Mass: 310.164 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 449.000
• 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