4-Guanidinobenzoic Acid Methanesulfonate - ≥95% , CAS No.148720-07-4

CAS: 148720-07-4 Cat. No.: G156846 Molecular Weight: 275.28 EC Number: 678-153-3 PubChem CID: 44630314

GRADE & PURITY ≥95%

Synonyms

DTXSID20659913 | G0248 | 4-Guanidinobenzoic acid compound with methanesulfonic acid (1:1) | YFA72007 | SCHEMBL7563601 | 4-Guanidinobenzoic Acid Methanesulfonate | MFCD00191442 | D90735 | 4-Guanidinobenzoicacidcompoundwithmethanesulfonicacid(1:1) | 4-[(Dia

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

DTXSID20659913 | G0248 | 4-Guanidinobenzoic acid compound with methanesulfonic acid (1:1) | YFA72007 | SCHEMBL7563601 | 4-Guanidinobenzoic Acid Methanesulfonate | MFCD00191442 | D90735 | 4-Guanidinobenzoicacidcompoundwithmethanesulfonicacid(1:1) | 4-[(Dia

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504770442
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770442
• Canonical Smiles: CS(=O)(=O)O.C1=CC(=CC=C1C(=O)O)N=C(N)N
• IUPAC Name: 4-(diaminomethylideneamino)benzoic acid;methanesulfonic acid
• InChIKey: NGBBXMQQIAFCGF-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O2.CH4O3S/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;1-5(2,3)4/h1-4H,(H,12,13)(H4,9,10,11);1H3,(H,2,3,4)
• Isomeric SMILES: CS(=O)(=O)O.C1=CC(=CC=C1C(=O)O)N=C(N)N
• PubChem CID: 44630314
• Molecular Weight: 275.28
• Reaxy-Rn: 6167475

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 Sulfonyls Organosulfonic acids Alkanesulfonic acids Guanidines Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidamides Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Guanidinobenzoic acid - Benzoic acid - Benzoyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Guanidine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid - Carboxylic acid derivative - Carboximidamide - Organic zwitterion - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 228 °C
• Molecular Weight: 275.280 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 275.058 Da
• Monoisotopic Mass: 275.058 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 308.000
• 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. Hongxin Liu, Min Gong, Wen Li, Xiankan Zeng, Chen Meng, Jin Luo, Weiqing Yang, Sijie Zhang.  (2025)  Holistic Synergistic Modulation for Efficient Blue Quasi-2D Perovskite Light-Emitting Diodes.  ACS Applied Materials & Interfaces,      [PMID:40763174] [10.1021/acsami.5c08022]