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Name Bendamustine hydrochloride
EINECS631-540-0
CAS No. 3543-75-7
DensityN/A
PSA58.36000
LogP4.06660
SolubilityN/A
Melting Point149-151 °C
FormulaC₁₆H₂₂Cl₃N₃O₂
Boiling Point585.2 °C at 760 mmHg
Molecular Weight394.729
Flash Point307.7 °C
Transport InformationN/A
Appearancepale brown crystals
Safety36-37
Risk Codes60-61-22-40
Molecular Structure
Hazard SymbolsT,Xn
SynonymsT,Xn
Article Data18

Bendamustine hydrochloride Synthetic route

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

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In water for 4h; Reflux;	83%
With hydrogenchloride; water at 40℃; for 2h; Product distribution / selectivity;
With hydrogenchloride In water at 25 - 28℃; for 0.25h;

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

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
Stage #1: 4-{5-[bis-(2-hydroxyl-ethyl)-amino]-1-methyl-1H-benzoimidazol-2yl}-butyric acid ethyl ester With thionyl chloride In dichloromethane at -1 - 22℃; for 17h; Stage #2: With hydrogenchloride In water at 75℃;	76.2%
Stage #1: 4-{5-[bis-(2-hydroxyl-ethyl)-amino]-1-methyl-1H-benzoimidazol-2yl}-butyric acid ethyl ester With thionyl chloride In chloroform at 0 - 5℃; Stage #2: With hydrogenchloride; pyrographite In water at 30℃; Reflux;	75%
Stage #1: 4-{5-[bis-(2-hydroxyl-ethyl)-amino]-1-methyl-1H-benzoimidazol-2yl}-butyric acid ethyl ester With thionyl chloride In chloroform at 0 - 25℃; Large scale; Stage #2: With hydrogenchloride In chloroform; water Large scale;	75%

: 109882-25-9
4-{5-[bis-(2-chloro-ethyl)amino]-1-methyl-1H-benzoimidazol-2-yl}butyric acid methyl ester

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride for 4h; Reflux; Large scale reaction;	76%
With hydrogenchloride; water for 4h; Reflux;
With hydrogenchloride In water at 25 - 28℃; for 0.25h;

: 1313020-25-5
bendamustine isopropyl ester

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride; water at 35 - 40℃; for 1.5h; Product distribution / selectivity;	75%

: 1313020-26-6
isopropyl 4-(5-amino-1-methyl-1H-benzo[d]imidazol-2-yl)butanoate

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: triethylamine / water / 2 h / 70 - 75 °C 1.2: 1.5 h / 70 - 75 °C 2.1: thionyl chloride / dichloromethane / 7 h / 0 - 30 °C 3.1: hydrogenchloride; water / 1.5 h / 35 - 40 °C View Scheme
Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / water / 25 - 95 °C 2.1: thionyl chloride / dichloromethane / 2 h / 25 - 60 °C 2.2: 25 - 30 °C View Scheme

: 1221157-09-0
4-(2,4-dinitrophenylcarbamoyl)butyric acid methyl ester

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: potassium carbonate / acetonitrile / 23 - 25 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 3: sodium tetrahydroborate / 1,2-dichloro-ethane / 30 - 50 °C / Large scale reaction 4: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 4 steps 1.1: potassium carbonate / acetonitrile / 23 - 25 °C 2.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 2.2: 2 h / 60 - 65 °C 3.1: sodium tetrahydroborate / 1,2-dichloro-ethane / 30 - 50 °C / Large scale reaction 4.1: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 4 steps 1.1: potassium carbonate / acetonitrile / 23 - 25 °C 2.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 2.2: 2 h / 60 - 65 °C 3.1: borane-THF / tetrahydrofuran / 30 - 50 °C / Large scale reaction 4.1: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 4 steps 1: potassium carbonate / acetonitrile / 23 - 25 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 3: borane-THF / tetrahydrofuran / 30 - 50 °C / Large scale reaction 4: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme

: 1221157-10-3
4-[(2,4-dinitrophenyl)methylcarbamoyl]butyric acid methyl ester

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 2: sodium tetrahydroborate / 1,2-dichloro-ethane / 30 - 50 °C / Large scale reaction 3: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 3 steps 1.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 1.2: 2 h / 60 - 65 °C 2.1: sodium tetrahydroborate / 1,2-dichloro-ethane / 30 - 50 °C / Large scale reaction 3.1: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 3 steps 1.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 1.2: 2 h / 60 - 65 °C 2.1: borane-THF / tetrahydrofuran / 30 - 50 °C / Large scale reaction 3.1: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 3 steps 1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 2: borane-THF / tetrahydrofuran / 30 - 50 °C / Large scale reaction 3: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme

: 1221157-11-4
4-(5-amino-1-methyl-1H-benzoimidazol-2-yl)butyric acid methyl ester hydrochloride

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium tetrahydroborate / 1,2-dichloro-ethane / 30 - 50 °C / Large scale reaction 2: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 2 steps 1: borane-THF / tetrahydrofuran / 30 - 50 °C / Large scale reaction 2: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme

: 1501-26-4
methyl 4-(chlorocarbonyl)butyrate

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: toluene / 6 h / 95 - 105 °C / Large scale reaction 2: potassium carbonate / acetonitrile / 23 - 25 °C 3: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 4: sodium tetrahydroborate / 1,2-dichloro-ethane / 30 - 50 °C / Large scale reaction 5: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 5 steps 1.1: toluene / 6 h / 95 - 105 °C / Large scale reaction 2.1: potassium carbonate / acetonitrile / 23 - 25 °C 3.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 3.2: 2 h / 60 - 65 °C 4.1: sodium tetrahydroborate / 1,2-dichloro-ethane / 30 - 50 °C / Large scale reaction 5.1: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 5 steps 1.1: toluene / 6 h / 95 - 105 °C / Large scale reaction 2.1: potassium carbonate / acetonitrile / 23 - 25 °C 3.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 3.2: 2 h / 60 - 65 °C 4.1: borane-THF / tetrahydrofuran / 30 - 50 °C / Large scale reaction 5.1: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 5 steps 1: toluene / 6 h / 95 - 105 °C / Large scale reaction 2: potassium carbonate / acetonitrile / 23 - 25 °C 3: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 4: borane-THF / tetrahydrofuran / 30 - 50 °C / Large scale reaction 5: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme

: 97-02-9
2,4-Dinitroanilin

: 3543-75-7
bendamustine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: toluene / 6 h / 95 - 105 °C / Large scale reaction 2: potassium carbonate / acetonitrile / 23 - 25 °C 3: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 4: sodium tetrahydroborate / 1,2-dichloro-ethane / 30 - 50 °C / Large scale reaction 5: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 5 steps 1.1: toluene / 6 h / 95 - 105 °C / Large scale reaction 2.1: potassium carbonate / acetonitrile / 23 - 25 °C 3.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 3.2: 2 h / 60 - 65 °C 4.1: sodium tetrahydroborate / 1,2-dichloro-ethane / 30 - 50 °C / Large scale reaction 5.1: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 5 steps 1.1: toluene / 6 h / 95 - 105 °C / Large scale reaction 2.1: potassium carbonate / acetonitrile / 23 - 25 °C 3.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 3.2: 2 h / 60 - 65 °C 4.1: borane-THF / tetrahydrofuran / 30 - 50 °C / Large scale reaction 5.1: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme
Multi-step reaction with 5 steps 1: toluene / 6 h / 95 - 105 °C / Large scale reaction 2: potassium carbonate / acetonitrile / 23 - 25 °C 3: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2068.65 Torr / Large scale reaction 4: borane-THF / tetrahydrofuran / 30 - 50 °C / Large scale reaction 5: hydrogenchloride / 4 h / Reflux; Large scale reaction View Scheme

Bendamustine hydrochloride Chemical Properties

The molecular structure of Bendamustine hydrochloride (CAS NO.3543-75-7):

IUPAC Name: 4-[5-[Bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid hydrochloride
Molecular Weight: 394.72378 g/mol
Molecular Formula: C₁₆H₂₂Cl₃N₃O₂
Melting Point: 149-151 °C
Flash Point: 307.7 °C
Enthalpy of Vaporization: 91.95 kJ/mol
Boiling Point: 585.2 °C at 760 mmHg
Vapour Pressure: 1.55E-14 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 9
Tautomer Count: 2
Exact Mass: 393.07776
MonoIsotopic Mass: 393.07776
Topological Polar Surface Area: 58.4
Heavy Atom Count: 24
Canonical SMILES: CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl
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
InChIKey: ZHSKUOZOLHMKEA-UHFFFAOYSA-N
Product Categories: API intermediates; Intermediates & Fine Chemicals; Pharmaceuticals

Bendamustine hydrochloride Uses

Bendamustine hydrochloride (CAS NO.3543-75-7) is used as an anticancer drug.

Bendamustine hydrochloride Toxicity Data With Reference

1.	orl-mus TDLo:250 mg/kg/4D-I:CAR	ARGEAR Archiv fuer Geschwulstforschung. 43 (1974),16.
2.	ipr-mus TDLo:50 mg/kg/4D-I:CAR	ARGEAR Archiv fuer Geschwulstforschung. 43 (1974),16.
3.	orl-rat LD50:200 mg/kg	ATSUDG Archives of Toxicology, Supplement. 8 (1985),504.
4.	ivn-rat LD50:40 mg/kg	ATSUDG Archives of Toxicology, Supplement. 8 (1985),504.
5.	orl-mus LD50:250 mg/kg	ARGEAR Archiv fuer Geschwulstforschung. 43 (1974),16.
6.	ipr-mus LD50:100 mg/kg	ARGEAR Archiv fuer Geschwulstforschung. 43 (1974),16.
7.	ivn-mus LD50:80 mg/kg	ATSUDG Archives of Toxicology, Supplement. 8 (1985),504.

Bendamustine hydrochloride Safety Profile

A poison by ingestion, intravenous, and intraperitoneal routes. Questionable carcinogen with experimental carcinogenic and teratogenic data. Experimental reproductive effects. When heated to decomposition it emits very toxic fumes of HCl and NO_x.

Bendamustine hydrochloride Specification

Bendamustine hydrochloride (CAS NO.3543-75-7) is also named as Bendamustin hydrochloride ; Bendamustine HCl ; CCRIS 1864 ; Cytostasan ; IMET 3393 ; NSC 138783 ; Ribomustin ; SDX 105 ; Treanda ; UNII-981Y8SX18M ; gamma(1-Methyl-5-bis(beta-chloraethyl)aminobenzimidazoyl-2)buttersaeurehydrochlorid ; gamma(1-Methyl-5-bis(beta-chloraethyl)aminobenzimidazoyl-2)buttersaeurehydrochlorid [German] . Bendamustine hydrochloride (CAS NO.3543-75-7) is pale brown crystals.

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Product Name

Bendamustine hydrochloride

Bendamustine hydrochloride Synthetic route

Bendamustine hydrochloride Chemical Properties

Bendamustine hydrochloride Uses

Bendamustine hydrochloride Toxicity Data With Reference

Bendamustine hydrochloride Safety Profile

Bendamustine hydrochloride Specification

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