N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride

Base Information

• Chemical Name: N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
• CAS No.: 153436-53-4
• Molecular Formula: C₁₆H₁₄ClN₃O₂
• Molecular Weight: 315.759
• Hs Code.: 29339900
• UNII: QP952C4RUW
• DSSTox Substance ID: DTXSID4057891
• Pharos Ligand ID: 7MLQLSP8RPNS
• ChEMBL ID: CHEMBL540068
• Mol file: 153436-53-4.mol

Synonyms:4-(3-chloroanilino)-6,7-dimethoxyquinazoline;AG 1478;AG-1478;AG1478;RTKI cpd;tyrphostin AG 1478;tyrphostin AG 1478 monohydrochloride;tyrphostin AG 1478-mesylate;tyrphostin-AG1478

Chemical Property of N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride

Chemical Property:

• Melting Point: 247 °C(dec.)
• Boiling Point: 458.5 °C at 760 mmHg
• PKA: 5.54±0.30(Predicted)
• Flash Point: 231.1 °C
• PSA: 56.27000
• Density: 1.337 g/cm³
• LogP: 4.11700
• Storage Temp.: Desiccate at -20°C
• Solubility.: insoluble in H2O; ≥15.8 mg/mL in DMSO; ≥2.38 mg/mL in EtOH with gentle warming
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 351.0541321
• Heavy Atom Count: 23
• Complexity: 360

Purity/Quality:

99%, ^*data from raw suppliers

AG1478hydrochloride ≥98%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC.Cl
• Uses: A highly potent and specific EGFR tyrosine kinase inhibitor with an IC50 of 3 nM. AG 1478 Hydrochloride is an epidermal growth factor receptor tyrosine kinase inhibior (EGFR inhibtor).

Technology Process of N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride

There total 3 articles about N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride 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:

ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate (16078-71-0) → tyrphostin AG 1478 (153436-53-4,175178-82-2)

Guidance literature:

Multi-step reaction with 2 steps

1: trichlorophosphate / Cooling with ice; Microwave irradiation

2: isopropyl alcohol / 0.75 h / Microwave irradiation

With trichlorophosphate; In isopropyl alcohol; 1: |Vilsmeier-Haack Formylation;

DOI:10.1080/00397911.2011.607934

Reference yield:

4-chloro-1-(phenyl)-1H-pyrazolo[3,4-d]pyrimidine (5334-48-5) + 3-chloro-aniline (108-42-9) → tyrphostin AG 1478 (153436-53-4,175178-82-2)

Guidance literature:

In isopropyl alcohol; for 0.75h; Microwave irradiation;

DOI:10.1080/00397911.2011.607934

Reference yield:

→ tyrphostin AG 1478 (153436-53-4,175178-82-2)

Guidance literature:

upstream raw materials:

ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

4-chloro-1-(phenyl)-1H-pyrazolo[3,4-d]pyrimidine

3-chloro-aniline

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