2-Propenoic acid, 3-(3-(bis(2-chloroethyl)amino)phenyl)-

Base Information

• Chemical Name: 2-Propenoic acid, 3-(3-(bis(2-chloroethyl)amino)phenyl)-
• CAS No.: 64976-96-1
• Molecular Formula: C13H15Cl2NO2
• Molecular Weight: 288.1697
• Nikkaji Number: J457.216E,J535.225H
• ChEMBL ID: CHEMBL3246971

Synonyms:BRN 2743178;m-N,N-Bis(2-chloroethyl)aminocinnamic acid;meta-N,N-Bis(2-chloroethyl)aminocinnamic acid;3-(3-(Bis(2-chloroethyl)amino)phenyl)-2-propenoic acid;2-Propenoic acid, 3-(3-(bis(2-chloroethyl)amino)phenyl)-;NSC 45631;64976-96-1;CHEMBL3246971;3-[Bis(2-chloroethyl)amino]cinnamic acid;LS-123576;3-[3-[Bis(2-chloroethyl)amino]phenyl]propenoic acid

Chemical Property of 2-Propenoic acid, 3-(3-(bis(2-chloroethyl)amino)phenyl)-

Chemical Property:

• Vapor Pressure: 2.11E-09mmHg at 25°C
• Boiling Point: 463.8°Cat760mmHg
• Flash Point: 234.3°C
• Density: 1.316g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 287.0479841
• Heavy Atom Count: 18
• Complexity: 278

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N(CCCl)CCCl)C=CC(=O)O
• Isomeric SMILES: C1=CC(=CC(=C1)N(CCCl)CCCl)/C=C/C(=O)O

Technology Process of 2-Propenoic acid, 3-(3-(bis(2-chloroethyl)amino)phenyl)-

There total 1 articles about 2-Propenoic acid, 3-(3-(bis(2-chloroethyl)amino)phenyl)- 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:

→ m-[N,N-bis(2-chloroethyl)amino]cinnamic acid (64976-96-1)

Guidance literature:

m--zimtsaeure-aethylester, 1) sd. POCl3 (1/2h), 2) Verseifung des Esters m. sd. HCl;

DOI:10.1021/jo01064a635

Reference yield: 80.0%

3β-hydroxy-13α-amino-13,17-seco-5α-androstan-17-oic-13,17-lactam (39932-99-5) + meta-cinnamic acid (64976-96-1) → 3β-hydroxy-13α-amino-13,17-seco-5α-androstan-17-oic-13,17-lactam-m-N,N-bis(2-chloroethyl)aminocinnamate (137866-26-3,147151-61-9)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.1016/0223-5234(91)90203-Y

Reference yield: 72.0%

3β-hydroxy-13α-amino-13,17-seco-5-androsten-17-oic-13,17-lactam (7680-15-1) + meta-cinnamic acid (64976-96-1) → 3β-hydroxy-13α-amino-13,17-seco-5-androsten-17-oic-13,17-lactam-m-N,N-bis(2-chloroethyl)aminocinnamate

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; for 144h; Ambient temperature;

DOI:10.1002/jps.2600820218

Downstream raw materials:

3β-hydroxy-13α-amino-13,17-seco-5α-androstan-17-oic-13,17-lactam-m-N,N-bis(2-chloroethyl)aminocinnamate

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