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Deschloroethyl Bendamustine Hydrochloride

CAT: 0572-TRC-D288365-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D288365-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1797881-48-1
Synonyms
1H-Benzimidazole-2-butanoic acid, 5-[(2-chloroethyl)amino]-1-methyl-, hydrochloride (1:1); Bendamustine Related Compound D (USP) as HCl; 4-[5-[(2-Chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl]butanoic acid hydrochloride
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cl.Cn1c(CCCC(=O)O)nc2cc(NCCCl)ccc12
Molecular Formula
C14 H18 Cl N3 O2 . Cl H
Molecular Weight
332.23
InChI
InChI=1S/C14H18ClN3O2.ClH/c1-18-12-6-5-10(16-8-7-15)9-11(12)17-13(18)3-2-4-14(19)20;/h5-6,9,16H,2-4,7-8H2,1H3,(H,19,20);1H
Additionnal Information
IUPAC name: 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-{5-[(2-Chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid hydrochloride
CAS Number1797881-48-1
PubChem CID131849955
IUPAC Name4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.2
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity330
SMILES
CN1C2=C(C=C(C=C2)NCCCl)N=C1CCCC(=O)O.Cl
InChI
InChI=1S/C14H18ClN3O2.ClH/c1-18-12-6-5-10(16-8-7-15)9-11(12)17-13(18)3-2-4-14(19)20;/h5-6,9,16H,2-4,7-8H2,1H3,(H,19,20);1H
InChIKey
OPSTYBKPQZPYBQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-{5-[(2-Chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid hydrochloride
CAS: 1797881-48-1
CID: 131849955
Formula: C14H19Cl2N3O2
MW: 332.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass331.0854322
Monoisotopic Mass331.0854322
Topological Polar Surface Area67.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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