CAS No.16506-27-7,Bendamustine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	16506-27-7
Name:	Bendamustine
Article Data:	4

Formula:	C₁₆H₂₁C_l2N₃O₂
Molecular Weight:	358.268
Synonyms:	2-Benzimidazolebutyricacid, 5-[bis(2-chloroethyl)amino]-1-methyl- (8CI);5-(Bis(2-chloroethyl)amino)-1-methyl-2-benzimidazolebutyric acid;Treanda;w-[1-Methyl-5-[bis(b-chloroethyl)amino]-2-benzimidazolyl]butyricacid;
Density:	1.318 g/cm³
Boiling Point:	585.166 °C at 760 mmHg
Flash Point:	307.697 °C
PSA:	58.36000
LogP:	3.26460

Synthetic route

: 3543-75-7
bendamustine hydrochloride

: 16506-27-7
bendamustine

Conditions

Conditions	Yield
With triethylamine In methanol other reagent;	89%

: 3543-74-6
4-{5-[bis-(2-hydroxyl-ethyl)-amino]-1-methyl-1H-benzoimidazol-2yl}-butyric acid ethyl ester

: 16506-27-7
bendamustine

Conditions

Conditions	Yield
With thionyl chloride In dichloromethane at 5 - 20℃; for 16h;	73%

: 4-{5-[bis(2-chloro-ethyl)amino]-1-methyl-2-benzimidazolyl}butyric acid hydrochloride

: 16506-27-7
bendamustine

Conditions

Conditions	Yield
With sodium hydroxide In water

: 4-{5-[bis-(2-chloro-ethyl)amino]-1-methyl-1H-benzoimidazol-2-yl}butyric acid ethyl ester

: 16506-27-7
bendamustine

Conditions

Conditions	Yield
Stage #1: 4-{5-[bis-(2-chloro-ethyl)amino]-1-methyl-1H-benzoimidazol-2-yl}butyric acid ethyl ester With water Alkaline conditions; Stage #2: With hydrogenchloride In water pH=~ 6 - ~ 7;

: 3543-73-5
ethyl 4‐(5‐amino‐1‐methyl‐1H‐benzo[d]imidazol‐2‐yl)butanoate

: 16506-27-7
bendamustine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium iodide; diammonium phosphate / water / 65 - 70 °C / pH 4.2 - 5.5 2: thionyl chloride / dichloromethane / 16 h / 5 - 20 °C View Scheme

: 369-36-8
6-fluoro-3-nitroaniline

: 16506-27-7
bendamustine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: hydrogenchloride / toluene / 4 h / 85 °C 1.2: 3 h / 75 °C 2.1: sulfuric acid / 10 h / Reflux 3.1: 5% Pd/C-iron; hydrogen / ethanol / 3000.3 Torr 4.1: potassium iodide; diammonium phosphate / water / 65 - 70 °C / pH 4.2 - 5.5 5.1: thionyl chloride / dichloromethane / 16 h / 5 - 20 °C View Scheme

: 108-55-4
glutaric anhydride,

: 16506-27-7
bendamustine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: hydrogenchloride / toluene / 4 h / 85 °C 1.2: 3 h / 75 °C 2.1: sulfuric acid / 10 h / Reflux 3.1: 5% Pd/C-iron; hydrogen / ethanol / 3000.3 Torr 4.1: potassium iodide; diammonium phosphate / water / 65 - 70 °C / pH 4.2 - 5.5 5.1: thionyl chloride / dichloromethane / 16 h / 5 - 20 °C View Scheme

: 31349-48-1
4-(1-methyl-5-nitro-1H-benzimidazol-2-yl)butanoic acid

: 16506-27-7
bendamustine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: sulfuric acid / 10 h / Reflux 2: 5% Pd/C-iron; hydrogen / ethanol / 3000.3 Torr 3: potassium iodide; diammonium phosphate / water / 65 - 70 °C / pH 4.2 - 5.5 4: thionyl chloride / dichloromethane / 16 h / 5 - 20 °C View Scheme

: 3543-72-4
4‐(1‐methyl‐5‐nitro‐1H‐benzoimidazol‐2‐yl)butyric acid ethyl ester

: 16506-27-7
bendamustine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 5% Pd/C-iron; hydrogen / ethanol / 3000.3 Torr 2: potassium iodide; diammonium phosphate / water / 65 - 70 °C / pH 4.2 - 5.5 3: thionyl chloride / dichloromethane / 16 h / 5 - 20 °C View Scheme

: 16506-27-7
bendamustine

: 1221157-14-7
4-(5-(bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butan-1-ol

Conditions

Conditions	Yield
Stage #1: bendamustine With borane-THF In tetrahydrofuran at 0 - 20℃; Inert atmosphere; Stage #2: With water In tetrahydrofuran at 0℃;	86%

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Specification

The 4-{5-[Bis-(2-chloro-ethyl)-amino]-1-methyl-1H-benzoimidazol-2-yl}-butyric acid, with the CAS registry number 16506-27-7, is also known as 1H-Benzimidazole-2-butanoic acid, 5-[bis (2-chloroethyl)amino]-1-methyl-, monohydrochloride. This chemical's molecular formula is C₁₆H₂₁C_l2N₃O₂ and molecular weight is 358.26. What's more, its IUPAC name is 4-[5-[Bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid and systematic name is called 4-{5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoic acid.This chemical's classification code is Antineoplastic Agents. It is a nitrogen mustard used in the treatment of chronic lymphocytic leukemias and lymphomas. It belongs to the family of drugs called alkylating agents. It is also being studied for the treatment of sarcoma.

Physical properties about 4-{5-[Bis-(2-chloro-ethyl)-amino]-1-methyl-1H-benzoimidazol-2-yl}-butyric acid are: (1) ACD/LogP: 2.69; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.81; (4) ACD/LogD (pH 7.4): 0.05; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 9.11; (8) ACD/KOC (pH 7.4): 1.57; (9) #H bond acceptors: 5; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 9; (12) Polar Surface Area: 47.36 Å²; (13) Index of Refraction: 1.599; (14) Molar Refractivity: 92.87 cm³; (15) Molar Volume: 271.7 cm³; (16) Surface Tension: 47.1 dyne/cm; (17) Density: 1.31 g/cm³; (18) Flash Point: 307.7 °C; (19) Enthalpy of Vaporization: 91.95 kJ/mol; (20) Boiling Point: 585.2 °C at 760 mmHg; (21) Vapour Pressure: 1.55E-14 mmHg at 25 °C.

Preparation of 4-{5-[Bis-(2-chloro-ethyl)-amino]-1-methyl-1H-benzoimidazol-2-yl}-butyric acid: this chemical is prepared by reaction of Cytostasan.

This reaction needs reagent N(C₂H₅)₃ and solvent Methanol. The yield is 89 %.

You can still convert the following datas into molecular structure:
(1) SMILES: ClCCN(c2ccc1c(nc(n1C)CCCC(=O)O)c2)CCCl
(2) InChI: InChI=1/C16H21Cl2N3O2/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)
(3) InChIKey: YTKUWDBFDASYHO-UHFFFAOYAV