CAS No.305-03-3,305-03-3 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	305-03-3
Name:	305-03-3
Article Data:	38

Formula:	C₁₄H₁₉Cl₂NO₂
Molecular Weight:	304.216
Synonyms:	Butyricacid, 4-[p-[bis(2-chloroethyl)amino]phenyl]- (8CI);4-[Bis(2-chloroethyl)amino]benzenebutanoic acid;Ambochlorin;Amboclorin;CB 1348;Chloraminophene;Ecloril;Leukeran;Leukeran Tablets;Linfolizin;Linfolysin;Lympholysin;NCI 3088;NSC 3088;g-[p-Di(2-chloroethyl)aminophenyl]butyricacid;Chlorambucil;
EINECS:	206-162-0
Density:	1.248 g/cm³
Melting Point:	65-70 °C
Boiling Point:	460.09 °C at 760 mmHg
Flash Point:	232.054 °C
Solubility:	<0.01 g/100 mL at 22 °C in water
Appearance:	beige powder
Hazard Symbols:	T
Risk Codes:	45-25-36/37/38
Safety:	53-26-45
Transport Information:	UN 2811 6.1/PG 3
PSA:	40.54000
LogP:	3.37790

Synthetic route

: 2033-24-1
cycl-isopropylidene malonate

: 500590-36-3
2-(4-(N,N-bis(2-chloroethyl)amino)phenyl)acetaldehyde

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
With formic acid; triethylamine at 50 - 95℃; for 5h; Temperature;	76.9%

: 4-(4-(bis(2-chloroethyl)amino)phenyl)-4-oxobutanoic acid

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
With formic acid; 1,1,1,3',3',3'-hexafluoro-propanol; water at 80℃; for 2h; Sealed tube; chemoselective reaction;	54%

: 79481-83-7
methyl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
With hydrogenchloride In water at 60℃; for 1h;	53.1%
With hydrogenchloride 1.) 60 deg C, 30 min, 2.) reflux, 10 min; Yield given;
With hydrogenchloride Heating;

: 4-(4-(bis(2-chloroethyl)amino)phenyl)-N-(quinolin-8-yl)butanamide

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
With water; sodium hydroxide In water for 12h; Reflux;	41%

: 75-21-8
oxirane

: 20637-09-6
methyl 4-(4-aminophenyl)butanoate

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
With acetic acid Erwaermen des Reaktionsprodukts mit POCl3 in Benzol und Erhitzen des erhaltenen Esters mit konz. wss. HCl;

: 20637-09-6
methyl 4-(4-aminophenyl)butanoate

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: acetic acid 2: phosphorus oxychloride / toluene / Heating 3: hydrochloric acid / Heating View Scheme
Multi-step reaction with 3 steps 1: AcOH / tetrahydrofuran / 48 h / 110 - 120 °C 2: POCl3 / benzene / 1 h / Heating 3: concd. HCl / 1.) 60 deg C, 30 min, 2.) reflux, 10 min View Scheme

: 130198-76-4
methyl 3-<4-phenyl>butyrate

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: phosphorus oxychloride / toluene / Heating 2: hydrochloric acid / Heating View Scheme
Multi-step reaction with 2 steps 1: POCl3 / benzene / 1 h / Heating 2: concd. HCl / 1.) 60 deg C, 30 min, 2.) reflux, 10 min View Scheme

: 20637-02-9
methyl 4-(4-nitrophenyl)butanoate

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: H2 / Pd/C / ethyl acetate 2: AcOH / tetrahydrofuran / 48 h / 110 - 120 °C 3: POCl3 / benzene / 1 h / Heating 4: concd. HCl / 1.) 60 deg C, 30 min, 2.) reflux, 10 min View Scheme

: 901771-68-4
(3β)-3-hydroxyandrost-5-en-17-one 4-{4-[di(2-chloroethyl)amino]phenyl}butyrate

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
With porcine liver esterase; disodium hydrogenphosphate; sodium dihydrogenphosphate; potassium chloride; sodium chloride In ethanol; water at 37℃; for 24h; Enzymatic reaction;

: 1165715-35-4
(3β)-3-hydroxyandrost-5-en-17-one 4-{4-[di(2-chloroethyl)amino]-3-nitrophenyl}butyrate

: 305-03-3
chlorambucil

Conditions

Conditions	Yield
With porcine liver esterase; disodium hydrogenphosphate; sodium dihydrogenphosphate; potassium chloride; sodium chloride In ethanol; water at 37℃; for 24h; Enzymatic reaction;

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Chemistry

Name of Substance: Chlorambucil
CAS Registry Number: 305-03-3
Synonyms: 4-(Bis(2-chloroethyl)amino)benzenebutanoic acid ; 4-(Bis(2-chloroethyl)amino)phenylbutyric acid ; 4-(p-(Bis(2-chloroethyl)amino)phenyl)butyric acid ; 4-14-00-01715 (Beilstein Handbook Reference) ; AI3-26083 ; Ambochlorin ; Amboclorin ; BRN 0999011 ; Benzenebutanoic acid, 4-(bis(2-chloroethyl)amino)- ; Butanoic acid, 4-(bis(2-chloroethyl)amino) benzene ; Butyric acid, 4-(p-(bis(2-chloroethyl)amino)phenyl) ; CB 1348 ; CCRIS 126 ; Cb l348 ; Chloorambucol ; Chlorambucil ; Chlorambucilum ; Chlorambucilum [INN-Latin] ; Chloraminophen ; Chloraminophene ; Chlorbutin ; Chlorbutine ; Chlorbutinum ; Chloroambucil ; Chlorobutin ; Chlorobutine ; Clorambucile ; Clorambucile [DCIT] ; Clorambucilo ; Clorambucilo [INN-Spanish] ; EINECS 206-162-0 ; Ecloril ; Elcoril ; Elcorin ; HSDB 3026 ; Kyselina 4-(N,N-bis-(2-chlorethyl)-p-aminofenyl)maselna ; Kyselina 4-(N,N-bis-(2-chlorethyl)-p-aminofenyl)maselna [Czech] ; Leukeran ; Linfolizin ; Linfolysin ; Lympholysin ; N,N-Di-2-chloroethyl-gamma-p-aminophenylbutyric acid ; N,N-Di-2-chloroethyl-gamma-para-aminophenyl butyric acid ; NCI-C03485 ; NSC 3088 ; NSC-3088 ; Phenylbuttersaeure-lost ; Phenylbuttersaeure-lost [German] ; Phenylbutyric acid nitrogen mustard ; RCRA waste number U035 ; UNII-18D0SL7309 ; gamma-(p-Bis(2-chloroethyl)aminophenyl)butyric acid ; gamma-(p-Di(2-chloroethyl)aminophenyl)butyric acid ; gamma-(p-bis(2-chloroethyl)aminophenyl)butyricacid ; p-(N,N-Di-2-chlorethylaminophenyl)butyric acid ; p-(N,N-Di-2-chloroethyl)aminophenyl butyric acid ; p-N,N-Di-(beta-chloroethyl)aminophenyl butyric acid ; para-(Di(2-chloroethyl)aminophenyl)butyric acid ; para-N,N-Di(beta-chloroethyl)aminophenyl butyric acid ; Benzenebutanoic acid, 4-(bis(2-chloroethyl)amino)- ; Butyric acid, 4-(p-bis(2-chloroethyl)aminophenyl)-
IUPAC Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
Molecular Weight: 304.21216 [g/mol]
Molecular Formula: C₁₄H₁₉C_l2NO₂
XLogP3: 1.7
H-Bond Donor: 1
H-Bond Acceptor: 3
Melting Point: 65-70 °C
Surface Tension: 48.7 dyne/cm
Density: 1.248 g/cm³
Flash Point: 232.1 °C Enthalpy of
Vaporization: 75.94 kJ/mol
Boiling Point: 460.1 °C at 760 mmHg
Vapour Pressure: 2.92E-09 mmHg at 25°C
Following is the molecular structure of Chlorambucil (CAS NO.305-03-3) is:

Uses

Chlorambucil (CAS NO.305-03-3) has been mainly used in the treatment of chronic lymphocytic leukemia. It has been used for treating some types of non-Hodgkin lymphoma, Waldenström macroglobulinemia, polycythemia vera, trophoblastic neoplasms, and ovarian carcinoma. Also it has been used as an immunosuppressive drug for various autoimmune and inflammatory conditions, such as nephrotic syndrome. Currenttly ,its use is mainly in chronic lymphocytic leukemia, as it is well tolerated by most patients, though chlorambucil has been largely replaced by fludarabine as first-line treatment in younger patients.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	3mg/kg (3mg/kg)	GASTROINTESTINAL: OTHER CHANGES BLOOD: OTHER CHANGES	Cancer Chemotherapy Reports, Part 2. Vol. 2, Pg. 201, 1965.
man	TDLo	oral	3571ug/kg (3.571mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Toxicology, Clinical Toxicology. Vol. 20, Pg. 361, 1983.
monkey	LDLo	intravenous	3mg/kg (3mg/kg)	GASTROINTESTINAL: OTHER CHANGES BLOOD: OTHER CHANGES	Cancer Chemotherapy Reports, Part 2. Vol. 2, Pg. 201, 1965.
mouse	LD50	intraperitoneal	20mg/kg (20mg/kg)		British UK Patent Application. Vol. #2028335,
mouse	LD50	oral	80mg/kg (80mg/kg)		British UK Patent Application. Vol. #2028335,
mouse	LD50	subcutaneous	26mg/kg (26mg/kg)		British UK Patent Application. Vol. #2028335,
rat	LD50	intracrebral	> 400ug/kg (0.4mg/kg)		Journal of Pharmacy and Pharmacology. Vol. 18, Pg. 760, 1966.
rat	LD50	intraperitoneal	14mg/kg (14mg/kg)		Biochemical Pharmacology. Vol. 13, Pg. 969, 1964.
rat	LD50	oral	76mg/kg (76mg/kg)		Food and Chemical Toxicology. Vol. 22, Pg. 665, 1984.
rat	LDLo	subcutaneous	32mg/kg (32mg/kg)		European Journal of Cancer. Vol. 13, Pg. 873, 1977.
women	TDLo	oral	82600ug/kg (82.6mg/kg)	LUNGS, THORAX, OR RESPIRATION: FIBROSIS (INTERSTITIAL) LUNGS, THORAX, OR RESPIRATION: COUGH LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Cancer Vol. 41, Pg. 455, 1978.

Consensus Reports

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 1 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 144.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 9 , 1975,p. 125.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 26 , 1981,p. 115.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 26 , 1981,p. 115.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 9 , 1975,p. 125.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Genetic Toxicology Program.

Safety Profile

Safty information about Chlorambucil (CAS NO.305-03-3) is:
Confirmed carcinogen producing leukemia. Experimental carcinogenic and neoplastigenic data. Poison by ingestion, intravenous, intraperitoneal, and subcutaneous routes. Human systemic effects by ingestion: convulsions, cough, dyspnea, and interstitial fibrosis. Human reproductive effects by ingestion and possibly other routes: changes in spermatogenesis, menstrual cycle changes or disorders, and teratogenic effects of the fetal urogenital system. Experimental teratogenic and reproductive effects. Human mutation data reported. An anti-neoplastic agent. When heated to decomposition it emits very toxic fumes of Cl⁻ and NO_x.
Hazard Codes:
Toxic T
Risk Statements:
R45:May cause cancer.
R25 :Toxic if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements:
S53:Avoid exposure - obtain special instructions before use.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: ES7525000
HazardClass: 6.1(b)
PackingGroup: III

Specification

Chlorambucil (CAS NO.305-03-3) is a white to pale beige crystalline or granular powder with a slight odor. And it is a chemotherapy drug , also it insoluble in water.It is an alkylating agent.