AV-412 free base

Base Information

• Chemical Name: AV-412 free base
• CAS No.: 451492-95-8
• Molecular Formula: C27H28ClFN6O
• Molecular Weight: 507.01
• UNII: 41OXH4FE7B
• DSSTox Substance ID: DTXSID10196403
• Wikidata: Q27258451
• Pharos Ligand ID: Z7H1JL5Z5V5Q
• ChEMBL ID: CHEMBL2138625
• Mol file: 451492-95-8.mol

Synonyms:AV 412;AV-412;AV412 cpd;MP 412;MP-412;MP412 cpd;N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-methyl-3-(4-methyl-1-piperazinyl)-1-butyn-1-yl)-6-quinazolinyl)acrylamide

Chemical Property of AV-412 free base

Chemical Property:

• Boiling Point: 672.9±55.0 °C(Predicted)
• PKA: 11.61±0.43(Predicted)
• PSA: 73.39000
• Density: 1.33
• LogP: 4.68970
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 506.1997154
• Heavy Atom Count: 36
• Complexity: 850

Purity/Quality:

99%, ^*data from raw suppliers

AV412 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C#CC1=CC2=C(C=C1NC(=O)C=C)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)N4CCN(CC4)C
• Uses: AV 412 is used in the synthetic preparation of phenylaminoquinazoline derivatives as inhibitors of tyrosine-specific protein kinase for preparation and/or treatment of cancers, diseases caused by arteriosclerosis, or psoriasis.

Technology Process of AV-412 free base

There total 3 articles about AV-412 free base 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: 100.0%

C32H36ClFN6O3 (948913-24-4) → MP-412 (451492-95-8)

Guidance literature:

With methanol; organic acid; Product distribution / selectivity;

Reference yield: 64.0%

N4-(3-chloro-4-fluorophenyl)-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butynyl]-4,6-quinazolinediamine (451494-30-7) + acrylic acid (79-10-7) + acryloyl chloride (814-68-6,25189-84-8) → MP-412 (451492-95-8)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 - 20 ℃; for 6h; Product distribution / selectivity;

Reference yield: 50.0%

N4-(3-chloro-4-fluorophenyl)-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butynyl]-4,6-quinazolinediamine (451494-30-7) + acrylic acid (79-10-7) → MP-412 (451492-95-8)

Guidance literature:

With N-[3-(diethylamino)propyl]-N'-ethylcarbodiimide hydrochloride; triethylamine; In DMF (N,N-dimethyl-formamide); at 20 ℃;

upstream raw materials:

N⁴-(3-chloro-4-fluorophenyl)-7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butynyl]-4,6-quinazolinediamine

acrylic acid

acryloyl chloride

C₃₂H₃₆ClFN₆O₃

Downstream raw materials:

MP-412 ditosylate

C₇H₈O₃S*C₂₇H₂₈ClFN₆O

C₂H₆O₆S₂*C₂₇H₂₈ClFN₆O

C₂₇H₂₈ClFN₆O*H₂O₄S

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