Bendamustine impurity D

C₁₆H₂₀ClN₃O₂SCAS 191939-34-1353.87 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Sulfide Tertiary amine

Properties

Molecular formula: C₁₆H₂₀ClN₃O₂S
Molar mass: 353.87 g/mol
Exact mass: 353.0965 Da
logP: 3.13Crippen estimate
Polar surface area: 58.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

191939-34-1

SMILES

CN1C2=C(C3=C(C=C2)N(CCS3)CCCl)N=C1CCCC(=O)O

InChIKey

JOUZJTKKJDXTBE-UHFFFAOYSA-N

InChI

InChI=1S/C16H20ClN3O2S/c1-19-11-5-6-12-16(23-10-9-20(12)8-7-17)15(11)18-13(19)3-2-4-14(21)22/h5-6H,2-4,7-10H2,1H3,(H,21,22)

Weigh it out

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Work with Bendamustine impurity D

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

Similar compounds

Bendamustine16506-27-761 % similar Bendamustine hydrochloride3543-75-758 % similar Chlorambucil305-03-344 % similar Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzimidazole-2-butanoate3543-74-635 % similar 4-(4-Bromophenyl)butanoic acid35656-89-430 % similar 4-Methylbenzenebutanoic acid4521-22-630 % similar 4-Phenylbutyric acid1821-12-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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