1H-Benzotriazole-1-carboxamidine Hydrochloride - ≥95% , CAS No.19503-22-1

CAS: 19503-22-1 Cat. No.: H350442 Molecular Weight: 197.62

GRADE & PURITY ≥95%

Synonyms

OHOQRFDQABFISW-UHFFFAOYSA-N | J-012632 | 1H-BENZOTRIAZOLE-1-CARBOXAMIDINE HYDROCHLORIDE | 1H-benzo[d][1,2,3]triazole-1-carboximidamide HCl salt | FT-0662585 | benzotriazole-1-carboximidamide;hydrochloride | SCHEMBL2681010 | 1H-Benzo[d][1,2,3]triazole-1-ca

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

1H-Benzotriazole-1-carboxamidine Hydrochloride is a reagent used in Guanidino transfers.

Specifications

Synonyms

OHOQRFDQABFISW-UHFFFAOYSA-N | J-012632 | 1H-BENZOTRIAZOLE-1-CARBOXAMIDINE HYDROCHLORIDE | 1H-benzo[d][1, 2, 3]triazole-1-carboximidamide HCl salt | FT-0662585 | benzotriazole-1-carboximidamide;hydrochloride | SCHEMBL2681010 | 1H-Benzo[d][1, 2, 3]triazole-1-ca

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=NN2C(=N)N.Cl
• IUPAC Name: benzotriazole-1-carboximidamide;hydrochloride
• InChIKey: OHOQRFDQABFISW-UHFFFAOYSA-N
• INCHI: 1S/C7H7N5.ClH/c8-7(9)12-6-4-2-1-3-5(6)10-11-12;/h1-4H,(H3,8,9);1H
• Isomeric SMILES: C1=CC=C2C(=C1)N=NN2C(=N)N.Cl
• Molecular Weight: 197.62
• Reaxy-Rn: 9509064
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9509064&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Benzenoids Triazoles Heteroaromatic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Imines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Benzenoid - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Azacycle - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Imine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen 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

• Melt Point(°C): 182-187° C
• Molecular Weight: 197.620 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 197.047 Da
• Monoisotopic Mass: 197.047 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 192.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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