Atrimustine

Base Information

• Chemical Name: Atrimustine
• CAS No.: 75219-46-4
• Molecular Formula: C41H47 Cl2 N O6
• Molecular Weight: 720.79
• UNII: XC0K09B7K4
• DSSTox Substance ID: DTXSID501046416
• Nikkaji Number: J22.213E
• Wikipedia: Atrimustine
• NCI Thesaurus Code: C1348
• ChEMBL ID: CHEMBL2106381
• Mol file: 75219-46-4.mol

Synonyms:bestrabucil;KM 2210;KM-2210

Chemical Property of Atrimustine

Chemical Property:

• Vapor Pressure: 6.74E-26mmHg at 25°C
• Refractive Index: 1.7350 (estimate)
• Boiling Point: 804.3°C at 760 mmHg
• PKA: 4.65±0.50(Predicted)
• Flash Point: 440.2°C
• PSA: 82.14000
• Density: 1.27g/cm³
• LogP: 8.52380
• XLogP3: 9.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 17
• Exact Mass: 719.2780436
• Heavy Atom Count: 50
• Complexity: 1120

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
• Therapeutic Function: Antineoplastic