3,5-Diaminobenzoic acid

Base Information

• Chemical Name: 3,5-Diaminobenzoic acid
• CAS No.: 535-87-5
• Deprecated CAS: 881640-46-6
• Molecular Formula: C7H8N2O2
• Molecular Weight: 152.153
• Hs Code.: 29224995
• European Community (EC) Number: 208-621-0
• UNII: 1609U1093N
• DSSTox Substance ID: DTXSID1044437
• Nikkaji Number: J43.102H
• Wikidata: Q27251756
• ChEMBL ID: CHEMBL337700
• Mol file: 535-87-5.mol

Synonyms:3,5-diaminobenzoic acid;3,5-diaminobenzoic acid, dihydrochloride;3,5-diaminobenzoic acid, monosodium salt

Chemical Property of 3,5-Diaminobenzoic acid

Chemical Property:

• Appearance/Colour: White to grey powder
• Vapor Pressure: 3.17E-09mmHg at 25°C
• Melting Point: 235-238 °C (dec.)(lit.)
• Refractive Index: 1.5200 (estimate)
• Boiling Point: 459.1 °C at 760 mmHg
• PKA: pK1:5.30 (25°C)
• Flash Point: 231.5 °C
• PSA: 89.34000
• Density: 1.428 g/cm³
• LogP: 1.71160
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Sparingly), Methanol (Slightly)
• Water Solubility.: Very soluble in water.
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 152.058577502
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

99.0% min ^*data from raw suppliers

3,5-Diaminobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Aminobenzoic Acids
• Canonical SMILES: C1=C(C=C(C=C1N)N)C(=O)O
• Uses: 3,5-diaminobenzoic acid be used as organic intermediates. 3,5-Diaminobenzoic acid is an analog of diatriazoate, which has been shown to have antigenicity properties towards the monoclonal antibodies. It is used as pharmaceutical intermediate.

Technology Process of 3,5-Diaminobenzoic acid

There total 14 articles about 3,5-Diaminobenzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

3,5-dinitrobenzoic acid (99-34-3) → 3.5-diaminobenzoic acid (535-87-5)

Guidance literature:

With palladium 10% on activated carbon; ammonium formate; silica gel; In methanol; for 1.5h; Milling;

DOI:10.3390/molecules23123163

Reference yield: 92.0%

3,5-dibromobenzoic acid (618-58-6) → 3.5-diaminobenzoic acid (535-87-5)

Guidance literature:

With ammonium hydroxide; In water; at 20 ℃; for 9h; Green chemistry;

DOI:10.1039/c9nj04981a

Reference yield:

3,5-dinitrobenzoic acid (99-34-3) → 3-amino-5-nitro-benzoic acid (618-84-8) + 3.5-diaminobenzoic acid (535-87-5)

Guidance literature:

With hydrogen; In methanol; at 20 ℃; for 2h; under 750.075 Torr; chemoselective reaction;

DOI:10.1002/adsc.201000945

upstream raw materials:

3,5-dinitrobenzoic acid

3,5-dinitrophthalic acid

water

hydrogenchloride

Downstream raw materials:

3,5-bis(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid

3,5-Bis-benzyloxycarbonylamino-benzoic acid

3,5-Bis[4-(benzyloxycarbonyl)-2-oxo-1,4-diazabutyl]-benzoic acid

C₁₅H₁₆N₄O₁₁S₃

Refernces

• 1、 Babel, Vikram,Hiran. "Heterogeneous AgPd Alloy Nanocatalyst for Selective Reduction of Aromatic Nitro Compounds Using Formic Acid as Hydrogen Source". . p. 1865 - 1869. Retrieved 2020/01/28.
• 2、 Portada, Tomislav,Margeti?, Davor,?trukil, Vjekoslav. "Mechanochemical catalytic transfer hydrogenation of aromatic nitro derivatives". supporting information. . Retrieved 2018/12/11.