Methyl 3,5-diaminobenzoate

Base Information

• Chemical Name: Methyl 3,5-diaminobenzoate
• CAS No.: 1949-55-9
• Molecular Formula: C8H10 N2 O2
• Molecular Weight: 166.18
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID90426654
• Nikkaji Number: J736.291I
• Wikidata: Q69756372
• Mol file: 1949-55-9.mol

Synonyms:Methyl 3,5-diaminobenzoate;1949-55-9;methyl 3,5-diaminobenzenecarboxylate;3,5-diaminobenzoic acid methyl ester;SCHEMBL654773;DTXSID90426654;BAA94955;MFCD00041433;3,5-diamino-benzoic acid methyl ester;AKOS005070740;CS-0149002;FT-0628505;6J-060;EN300-871721;F52734;J-012630;J-522116

Chemical Property of Methyl 3,5-diaminobenzoate

Chemical Property:

• Vapor Pressure: 4.13E-06mmHg at 25°C
• Melting Point: 131-134°C
• Refractive Index: 1.622
• Boiling Point: 384.3°Cat760mmHg
• Flash Point: 231°C
• PSA: 78.34000
• Density: 1.26g/cm³
• LogP: 1.80000
• Water Solubility.: Insoluble in water.
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 166.074227566
• Heavy Atom Count: 12
• Complexity: 162

Purity/Quality:

97% ^*data from raw suppliers

Methyl 3,5-diaminobenzenecarboxylate >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Safety Statements: S22:Do not inhale dust.; S36/37:Wear suitable protective clothing and gloves.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC(=C1)N)N
• Uses: Methyl 3,5-diaminobenzoate is used as a primary and secondary intermediate.

Technology Process of Methyl 3,5-diaminobenzoate

There total 9 articles about Methyl 3,5-diaminobenzoate 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%

methyl 3,5-dinitrobenzoate (2702-58-1) → methyl 3,5-diaminobenzoate (1949-55-9)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; ethyl acetate; for 22h; Inert atmosphere;

DOI:10.1021/jm900229p

Reference yield: 98.0%

3-amino-5-nitro-benzoic acid methyl ester (23218-93-1) → methyl 3,5-diaminobenzoate (1949-55-9)

Guidance literature:

With TPGS-750-M; ammonium chloride; zinc; In water; at 20 ℃; for 4h; Concentration; Reagent/catalyst; Time; chemoselective reaction; Green chemistry;

DOI:10.1021/ol403079x

Reference yield: 96.0%

methanol (67-56-1) + 3.5-diaminobenzoic acid (535-87-5) → methyl 3,5-diaminobenzoate (1949-55-9)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

methanol

3,5-Dihydroxybenzoic acid

3.5-diaminobenzoic acid

5-(trifluoromethyl)benzene-1,3-diamine

Downstream raw materials:

Methyl 3-(4-Azido-2,3,5,6-tetrafluorobenzamido)-5-aminobenzoate

3,5-Diisothiocyanato-benzoic acid methyl ester

3,5-Bis-(6-benzyloxycarbonylamino-hexanoylamino)-benzoic acid methyl ester

3,5-Bis-(2-acetoxy-acetylamino)-benzoic acid methyl ester