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

CAS: 152120-54-2 Cat. No.: D102426 Molecular Weight: 310.35 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195734
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195734
• Canonical Smiles: 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)
• Isomeric SMILES: CC(C)(C)OC(=O)N/C(=N/C(=O)OC(C)(C)C)/N1C=CC=N1
• WGK Germany: 3
• Molecular Weight: 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
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Slightly soluble in water. Soluble in methanol, and chloroform.
• Melt Point(°C): 86-90°C
• Molecular Weight: 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