Bendamustine hydrochloride

C₁₆H₂₂Cl₃N₃O₂CAS 3543-75-7394.72 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₆H₂₂Cl₃N₃O₂
Molar mass: 394.72 g/mol
Exact mass: 393.0778 Da
Melting point: 148–151 °C
logP: 3.69Crippen estimate
Polar surface area: 58.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 9

Hazards

Danger

H301 Toxic if swallowed95.9% of notifiers
H340 May cause genetic defects12.2% of notifiers
H350 May cause cancer12.2% of notifiers
H351 Suspected of causing cancer87.8% of notifiers
H360 May damage fertility or the unborn child95.9% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, P501

Identifiers

CAS number

3543-75-7

SMILES

Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21

InChIKey

ZHSKUOZOLHMKEA-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

Purplz
1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, hydrochloride (1:1)
2-Benzimidazolebutyric acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, monohydrochloride
1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, monohydrochloride
IMET 3393
Cytostasan
ZIMET 33/93
Bendamustin hydrochloride
Ribomustin
SDX 105
Treanda
Bendit

Work with Bendamustine hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Bendamustine16506-27-7Free base

Similar compounds

Bendamustine impurity D191939-34-158 % similar Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzimidazole-2-butanoate3543-74-655 % similar Chlorambucil305-03-353 % similar Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate3543-73-541 % similar Dabigatran211914-51-136 % similar Melphalan hydrochloride3223-07-234 % similar 4-Dimethylaminobutyric acid hydrochloride69954-66-133 % similar 4-(4-Bromophenyl)butanoic acid35656-89-432 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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