3,5-diaminobenzoic acid dihydrochloride

• ChemBase ID: 103176
• Molecular Formular: C7H10Cl2N2O2
• Molecular Mass: 225.0725
• Monoisotopic Mass: 224.01193293
• SMILES: Cl.Cl.Nc1cc(N)cc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(N)cc(c1)N.Cl.Cl
• InChI: InChI=1S/C7H8N2O2.2ClH/c8-5-1-4(7(10)11)2-6(9)3-5;;/h1-3H,8-9H2,(H,10,11);2*1H
• InChIKey: IGPLRBRBTUNCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diaminobenzoic acid dihydrochloride
• IUPAC Traditional name: benzoic acid, 3,5-diamino- dihydrochloride
• Synonyms: 3,5-Diaminobenzoic acid dihydrochloride; 3,5-DIAMINOBENZOIC ACID DIHYDROCHLORIDE; 3,5-二氨基苯甲酸 二盐酸盐

Database IDs

• CAS Number: 618-56-4
• EC Number: 210-556-8
• MDL Number: MFCD00012983
• Beilstein Number: 3703362
• PubChem SID: 162090546; 24847151; 24859691
• PubChem CID: 15556789

CALCULATED PROPERTIES

• Acid pKa: 5.527387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3945095
• LogD (pH = 7.4): -1.9645464
• Log P: -0.25498027
• Molar Refractivity: 42.715 cm^3
• Polarizability: 14.968825 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DG6240000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.5% (HPLC); 99%
• Grade: for fluorescence; puriss.
• Impurities: <5% water
• Linear Formula: (H2N)2C6H3CO2H·2HCl

DETAILS

MP Biomedicals - 02150829

Dihydrochloride
Crystalline
Reagent for analysis of sialic acids and the fluorometric microdetermination of DNA.

Sigma Aldrich - 113832

Packaging
10, 25, 100 g in glass bottle
Application
Uses include the fluorometric microdetermination of DNA.1

Sigma Aldrich - 32780

Other Notes
Uses include the fluorometric microdetermination of DNA1

REFERENCES

• J. Biol. Chem. , 239 : 3215 (1964).
• Ibid. , 233 : 184 (1958).
• Clin. Chim. Acta , 32 : 203 (1971).