Bendamustine HCl - ≥98%(HPLC) , DNA inhibitor, CAS No.3543-75-7, DNA inhibitor

CAS: 3543-75-7 Cat. No.: B124707 Molecular Weight: 394.72 EC Number: 631-540-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

AS-15856 | SDX-105 (Cytostasane) HCl | 2-Benzimidazolebutyric acid, monohydrochloride | BB164239 | BCP02107 | BENDAMUSTINE HYDROCHLORIDE (USP MONOGRAPH) | HY-B0077 | 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, hydrochloride (1

Storage

Room temperature

Shipped In

Normal

Overview

Bendamustine HCL is a DNA-damaging agent with IC50 of 50 μM in cell-free assay.
A nitrogen mustard purine analog alkylator

Specifications

Synonyms

AS-15856 | SDX-105 (Cytostasane) HCl | 2-Benzimidazolebutyric acid, monohydrochloride | BB164239 | BCP02107 | BENDAMUSTINE HYDROCHLORIDE (USP MONOGRAPH) | HY-B0077 | 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, hydrochloride (1

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Bendamustine Hydrochloride is a small molecule bifunctional DNA alkylating agent, combining a nitrogen mustard functionality with a purine-analog structure. The dense DNA-damaging functionality of Bendamustine differentiates it from other compounds used a

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Mechanism of action

DNA inhibitor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488185373
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185373
• Canonical Smiles: CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl
• IUPAC Name: 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
• InChIKey: ZHSKUOZOLHMKEA-UHFFFAOYSA-N
• INCHI: 1S/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);1H
• Isomeric SMILES: CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl
• WGK Germany: 3
• RTECS: DE1590000
• Alternate CAS: 16506-27-7
• Molecular Weight: 394.72
• Reaxy-Rn: 6031568
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6031568&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Nitrogen mustard compounds Dialkylarylamines Benzenoids N-substituted imidazoles Heteroaromatic compounds Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Hydrochlorides Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Nitrogen mustard - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Alkyl chloride - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in methanol, DMSO (≥79 mg/ml) at 25° C, water (≥15 mg/ml) at 25° C, and ethanol (≥17 mg/ml) at 25° C.
• Molecular Weight: 394.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 393.078 Da
• Monoisotopic Mass: 393.078 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 380.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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