4-carbamimidamidobenzoic acid hydrochloride

• ChemBase ID: 69424
• Molecular Formular: C8H10ClN3O2
• Molecular Mass: 215.6369
• Monoisotopic Mass: 215.04615426
• SMILES: N(C(=N)N)c1ccc(cc1)C(=O)O.Cl
• Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)O.Cl
• InChI: 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
• InChIKey: YETFLAUJROGBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamimidamidobenzoic acid hydrochloride
• IUPAC Traditional name: 4-guanidinobenzoic acid hydrochloride; @4-guanidinobenzoic acid hydrochloride
• Synonyms: 4-Guanidobenzoic acid hydrochloride; 4-Guanidinobenzoic acid hydrochloride; N-(4-Carboxyphenyl)guanidine hydrochloride; 4-GUANIDINOBENZOIC ACID HYDROCHLORIDE; 4-[(Aminoiminomethyl)amino]benzoic Acid Hydrochloride; p-Guanidinobenzoic Acid Hydrochloride; 4-Guanidinobenzoic Acid Hydrochloride Salt; 4-胍基苯甲酸 盐酸盐; 对胍基苯甲酸 盐酸盐

Database IDs

• CAS Number: 42823-46-1
• EC Number: 255-956-3
• MDL Number: MFCD00040587
• Beilstein Number: 3718032
• PubChem SID: 24863351; 162035150
• PubChem CID: 3084875

CALCULATED PROPERTIES

• Acid pKa: 4.022888
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0518633
• LogD (pH = 7.4): -1.0407994
• Log P: -1.0406762
• Molar Refractivity: 59.448 cm^3
• Polarizability: 17.535412 Å^3
• Polar Surface Area: 99.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 250-260°C; 285 °C (dec.)(lit.); 285°C dec.

Safety Information

• Storage Condition: 2-8°C; Refrigerator
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 99%
• Linear Formula: H2NC(=NH)NHC6H4CO2H · HCl

DETAILS

MP Biomedicals - 02157283

Hydrochloride
Crystalline

Sigma Aldrich - 374962

Packaging
5 g in glass bottle

Toronto Research Chemicals - G821300

Aminobenzoic acid derivatives for treatment of chronic inflammatory diseases.

REFERENCES

• Pennisi, E., et al.: Science, 270, 1916 (1995)