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Ifosfamide Impurity B

CAT: 1596-AR-I01167-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I01167-02Size:25 Units
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CAS Number
241482-18-8
Synonyms
Bis[3-[ (2-chloroethyl) amino]propyl]dihydrogendiphosphate; Diphosphoric Acid P, P'-Bis[3-[ (2-chloroethyl) amino]propyl] Ester
Molecular Formula
C10H24Cl2N2O7P2
Molecular Weight
417.17
API Name
Ifosfamide

Chemical Information

Bis(3-((2-chloroethyl)amino)propyl) dihydrogen diphosphate
CAS Number241482-18-8
PubChem CID44319741
IUPAC Name[3-(2-chloroethylamino)propoxy-hydroxyphosphoryl] 3-(2-chloroethylamino)propyl hydrogen phosphate
Molecular FormulaC10H24Cl2N2O7P2
Molecular Weight417.16
XLogP-5.6
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count23
Formal Charge0
Complexity358
SMILES
C(CNCCCl)COP(=O)(O)OP(=O)(O)OCCCNCCCl
InChI
InChI=1S/C10H24Cl2N2O7P2/c11-3-7-13-5-1-9-19-22(15,16)21-23(17,18)20-10-2-6-14-8-4-12/h13-14H,1-10H2,(H,15,16)(H,17,18)
InChIKey
MXHIKWVFLYAVGY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bis(3-((2-chloroethyl)amino)propyl) dihydrogen diphosphate
CAS: 241482-18-8
CID: 44319741
Formula: C10H24Cl2N2O7P2
MW: 417.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.16
XLogP3-5.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass416.0435805
Monoisotopic Mass416.0435805
Topological Polar Surface Area126 Ų
Heavy Atom Count23
Formal Charge0
Complexity358
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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