4-{[(2,4-Diamino-5-chloroquinazolin-6-yl)methyl]amino}benzoic acid

Base Information

• Chemical Name: 4-{[(2,4-Diamino-5-chloroquinazolin-6-yl)methyl]amino}benzoic acid
• CAS No.: 57343-54-1
• Molecular Formula: C16H14ClN5O2
• Molecular Weight: 343.772
• ChEMBL ID: CHEMBL155141
• DSSTox Substance ID: DTXSID10561672
• Wikidata: Q82445519

Synonyms:DQn-1;57343-54-1;4-{[(2,4-Diamino-5-chloroquinazolin-6-yl)methyl]amino}benzoic acid;4-(((2,4-Diamino-5-chloroquinazolin-6-yl)methyl)amino)benzoic acid;CHEMBL155141;DTXSID10561672;HY-154807;CS-0775682;4-[(2,4-diamino-5-chloro-quinazolin-6-yl)methylamino]benzoic acid

Chemical Property of 4-{[(2,4-Diamino-5-chloroquinazolin-6-yl)methyl]amino}benzoic acid

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 343.0836024
• Heavy Atom Count: 24
• Complexity: 446

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)NCC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl

Technology Process of 4-{[(2,4-Diamino-5-chloroquinazolin-6-yl)methyl]amino}benzoic acid

There total 3 articles about 4-{[(2,4-Diamino-5-chloroquinazolin-6-yl)methyl]amino}benzoic 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: 93.0%

6-<(p-carboxyanilino)methyl>-5-chloro-2,4-diaminoquinazoline tert-butyl ester (108947-99-5) → 6-<(p-carboxyanilino)methyl>-5-chloro-2,4-diaminoquinazoline (57343-54-1)

Guidance literature:

With trifluoroacetic acid; In chloroform; for 3h; Ambient temperature;

DOI:10.1021/jm00391a042

Reference yield:

tert-butyl 4-aminobenzoate (18144-47-3) → 6-<(p-carboxyanilino)methyl>-5-chloro-2,4-diaminoquinazoline (57343-54-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 45.7 percent / H₂ / Raney Ni / aq. acetic acid / Ambient temperature

2: 93 percent / CF₃COOH / CHCl₃ / 3 h / Ambient temperature

With hydrogen; trifluoroacetic acid; nickel; In chloroform; acetic acid;

DOI:10.1021/jm00391a042

Reference yield:

2,4-diamino-5-chloroquinazoline-6-carbonitrile (18917-75-4) → 6-<(p-carboxyanilino)methyl>-5-chloro-2,4-diaminoquinazoline (57343-54-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 45.7 percent / H₂ / Raney Ni / aq. acetic acid / Ambient temperature

2: 93 percent / CF₃COOH / CHCl₃ / 3 h / Ambient temperature

With hydrogen; trifluoroacetic acid; nickel; In chloroform; acetic acid;

DOI:10.1021/jm00391a042

upstream raw materials:

6-<(p-carboxyanilino)methyl>-5-chloro-2,4-diaminoquinazoline tert-butyl ester

tert-butyl 4-aminobenzoate

2,4-diamino-5-chloroquinazoline-6-carbonitrile

Downstream raw materials:

6-<methyl>-5-chloro-2,4-diaminoquinazoline

(S)-2-{4-[(2,4-Diamino-5-chloro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid di-tert-butyl ester

5-Chloro-5,8-dideazapteroic acid

N^α-(5-chloro-5,8-dideazapteroyl)-L-ornithine

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