4-Guanidinobenzoic Acid Hydrochloride - ≥97% , CAS No.42823-46-1

CAS: 42823-46-1 Cat. No.: G156845 Molecular Weight: 215.64 Beilstein Registry Number: 3718030 EC Number: 255-956-3

GRADE & PURITY ≥97%

Synonyms

A6946 | SY005675 | SCHEMBL273175 | DTXSID40195500 | YETFLAUJROGBMC-UHFFFAOYSA-N | 4-{[amino(imino)methyl]amino}benzoic acid hydrochloride | 4-carbamimidamidobenzoic acid hydrochloride | AKOS015847066 | BP-21359 | 4-(diaminomethylideneamino)benzoic acid;hy

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

application：

4-Guanidinobenzoic acid hydrochloride may be used in ELISA inhibition assay of mouse antiserum. It may be used in the synthesis of human acrosin inhibitor 4′-acetaminophenyl 4-guanidinobenzoate hydrochloride.

product description：

4-Guanidinobenzoic acid hydrochloride is a guanidine derivative. Quality standard of 4-guanidinobenzoic acid hydrochloride has been investigated.

Specifications

Synonyms

A6946 | SY005675 | SCHEMBL273175 | DTXSID40195500 | YETFLAUJROGBMC-UHFFFAOYSA-N | 4-{[amino(imino)methyl]amino}benzoic acid hydrochloride | 4-carbamimidamidobenzoic acid hydrochloride | AKOS015847066 | BP-21359 | 4-(diaminomethylideneamino)benzoic acid;hy

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504762442
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762442
• Canonical Smiles: C1=CC(=CC=C1C(=O)O)N=C(N)N.Cl
• IUPAC Name: 4-(diaminomethylideneamino)benzoic acid;hydrochloride
• InChIKey: YETFLAUJROGBMC-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)N=C(N)N.Cl
• WGK Germany: 3
• Molecular Weight: 215.64
• Beilstein: 3718030
• Reaxy-Rn: 10378332
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10378332&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Guanidinobenzoic acids and derivatives
            • Level7 Guanidinobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives - Guanidinobenzoic acids and derivatives
• Direct Parent: Guanidinobenzoic acids
• Alternative Parents: Benzoic acids Benzoyl derivatives Guanidines Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Guanidinobenzoic acid - Benzoic acid - Benzoyl - Guanidine - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as guanidinobenzoic acids. These are aromatic compounds containing a guanidine group linked to the benzene ring of a benzoic acid.
• 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: Soluble in water
• Sensitivity: light sensitive
• Melt Point(°C): 276 °C
• Molecular Weight: 215.640 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 215.046 Da
• Monoisotopic Mass: 215.046 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• 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

XLogP3

References

1. Aijia Gao, Fangfang Li, Zhi Xu, Changchun Ji, Jing Gu, Ying-Hua Zhou.  (2022)  Guanidyl-implanted UiO-66 as an efficient catalyst for the enhanced conversion of carbon dioxide into cyclic carbonates.  DALTON TRANSACTIONS,  51  (6): (2567-2576).  [PMID:35048931] [10.1039/D1DT04110J]

2. Wang Deng, Liu Zhixin, Gao Zhi-Wen, Lei Xia, Zhu Peide, Zeng Jie, Li Qian, Wang Lida, Zhang Zhen, Gu Meng, He Siru, Bao Yuqi, Lian Qing, Li Jingbai, Song Zonglong, Xu Yintai, Lei Dangyuan, Wang Xingzhu, Jen Alex K.-Y., Xu Baomin.  (2026)  Self-assembled molecules with hydrogen-bond networks enable efficient all-perovskite tandem solar cells.  Nature Energy,      [PMID:] [10.1038/s41560-026-01964-4]