CID 6918991

Base Information

• Chemical Name: CID 6918991
• CAS No.: 13045-94-8
• Molecular Formula: C13H18 Cl2 N2 O2
• Molecular Weight: 305.204
• Mol file: 13045-94-8.mol

Synonyms:

Chemical Property of CID 6918991

Chemical Property:

• Vapor Pressure: 9.33E-10mmHg at 25°C
• Boiling Point: 473.1°C at 760 mmHg
• Flash Point: 239.9°C
• Density: 1.32g/cm³
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 304.0745332
• Heavy Atom Count: 19
• Complexity: 260

Purity/Quality:

≥99.0% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])N(CCCl)CCCl
• Isomeric SMILES: C1=CC(=CC=C1C[C@H](C(=O)[O-])[NH3+])N(CCCl)CCCl

Technology Process of CID 6918991

There total 2 articles about CID 6918991 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:

4-(bis-(2-hydroxyethyl)amino)-L-phenylalanine (297734-00-0) → ifosfamide (13045-94-8,8057-25-8)

Guidance literature:

With trichlorophosphate; In acetonitrile; at 20 ℃; for 2h; Reflux;

Reference yield:

oxirane (75-21-8,99932-75-9) + 4-amino-N,N-phthaloyl-D-phenylalanin-ethyl ester (1195524-16-3) → ifosfamide (13045-94-8,8057-25-8)

Guidance literature:

With acetic acid; Erwaermen des Reaktionsprodukts mit POCl₃ in Benzol und Erhitzen des erhaltenen Esters mit konz. wss. HCl;

DOI:10.1039/jr9540002409

upstream raw materials:

oxirane

4-amino-N,N-phthaloyl-D-phenylalanin-ethyl ester

4-(bis-(2-hydroxyethyl)amino)-L-phenylalanine

Refernces