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Bendamustine Impurity 90

CAT: 1299-RM-B041390-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B041390-02Size:100 mg
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CAS Number
41515-13-3
Synonyms
4- (6- (bis (2-chloroethyl) amino) -1H-benzo[d]imidazol-2-yl) butanoic acid
Molecular Formula
C15H19Cl2N3O2
Molecular Weight
344.24
Target Alternative Name
Bendamustine

Chemical Information

N-Desmethylbendamustine
CAS Number41515-13-3
PubChem CID24882536
IUPAC Name4-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]butanoic acid
Molecular FormulaC15H19Cl2N3O2
Molecular Weight344.2
XLogP2.9
Topological Polar Surface Area69.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count22
Formal Charge0
Complexity354
SMILES
C1=CC2=C(C=C1N(CCCl)CCCl)NC(=N2)CCCC(=O)O
InChI
InChI=1S/C15H19Cl2N3O2/c16-6-8-20(9-7-17)11-4-5-12-13(10-11)19-14(18-12)2-1-3-15(21)22/h4-5,10H,1-3,6-9H2,(H,18,19)(H,21,22)
InChIKey
BPZIKXXNXMYQPN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethylbendamustine
CAS: 41515-13-3
CID: 24882536
Formula: C15H19Cl2N3O2
MW: 344.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.2
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass343.0854322
Monoisotopic Mass343.0854322
Topological Polar Surface Area69.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity354
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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