Pentamustine

Base Information

• Chemical Name: Pentamustine
• CAS No.: 73105-03-0
• Molecular Formula: C8H16 Cl N3 O2
• Molecular Weight: 221.68
• UNII: VB67O9FBGM
• DSSTox Substance ID: DTXSID70223380
• Nikkaji Number: J11.242I
• Wikidata: Q27291742
• NCI Thesaurus Code: C66341
• ChEMBL ID: CHEMBL462222
• Mol file: 73105-03-0.mol

Synonyms:Pentamustine;Neptamustine;73105-03-0;NCNU;Pentamustine [USAN];Neptamustinum;Salisburystin;Neptamustine [INN];1-(2-chloroethyl)-3-(2,2-dimethylpropyl)-1-nitrosourea;UNII-VB67O9FBGM;VB67O9FBGM;Neptamustine (INN);Pentamustine (USAN);1-(2-Chlorethyl)-3-neopentyl-1-nitrosourea;C8H16ClN3O2;Urea, N-(2-chloroethyl)-N'-(2,2-dimethylpropyl)-N-nitroso-;Salisburystin (TN);neopentylchloroethylnitrosourea;CHEMBL462222;SCHEMBL11151237;C8-H16-Cl-N3-O2;DTXSID70223380;UOAFGUOASVSLPK-UHFFFAOYSA-N;1-(2-Chloroethyl)-3-neopentyl-1-nitrosourea;1-Neopentyl-3-(2-Chloroethyl)-3-Nitrosourea;D05417;Q27291742;N-(2-CHLOROETHYL)-N'-(2,2-DIMETHYLPROPYL)-N-NITROSOUREA

Chemical Property of Pentamustine

Chemical Property:

• PKA: 11.14±0.46(Predicted)
• PSA: 65.26000
• Density: 1.17±0.1 g/cm3(Predicted)
• LogP: 2.16870
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 221.0931045
• Heavy Atom Count: 14
• Complexity: 203

Purity/Quality:

95-99% ^*data from raw suppliers

NEPTAMUSTINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)CNC(=O)N(CCCl)N=O
• Uses: Antineoplastic.