CAS No.13010-47-4,Lomustine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	13010-47-4
Name:	Lomustine
Article Data:	17

Formula:	C₉H₁₆ClN₃O₂
Molecular Weight:	233.698
Synonyms:	CeeNU;Chloroethylcyclohexylnitrosourea;CiNu;ICIG 1109;Lomustin;N-(2-Chloroethyl)-N'-cyclohexyl-N-nitrosourea;NCI C04740;NSC 79037;RB 1509;SRI 2200;Urea,1-(2-chloroethyl)-3-cyclohexyl-1-nitroso- (7CI,8CI);1-(2-Chloroethyl)-1-nitroso-3-cyclohexylurea;1-(2-Chloroethyl)-3-cyclohexylnitrosourea;Belustine;CCNU;Cecenu;
EINECS:	235-859-2
Density:	1.35 g/cm³
Melting Point:	88-90 °C
Boiling Point:	296.6°C at 760 mmHg
Flash Point:	133.2°C
Appearance:	Yellow powder
Hazard Symbols:	T
Risk Codes:	45-25
Safety:	53-45
PSA:	61.77000
LogP:	2.64180

Synthetic route

: 13908-11-7
N-(2-chloroethyl)-N'-cyclohexylurea

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
With tin(IV) chloride; sodium nitrite In dichloromethane at 20℃; for 2h;	100%
With tert.-butylnitrite In ethanol; acetonitrile at 25℃; for 0.133333h; Reagent/catalyst; Solvent; Temperature; Time; Flow reactor;	91.2%
With tert.-butylnitrite In ethanol; acetonitrile at 25℃; for 0.133333h; Reagent/catalyst; Temperature; Solvent;	91.2%

: 80354-49-0
N-(2-chloroethyl)-N-nitrosocarbamic acid N-hydroxypyrrolidine-2,5-dione ester

: 108-91-8
cyclohexylamine

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
Ambient temperature;	81%
In N,N-dimethyl-formamide at 0℃; for 2h;	80%

: 80354-51-4
(2-chloroethyl)nitrosocarbamic acid 2,4,5-trichlorophenyl ester

: 108-91-8
cyclohexylamine

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 0℃; for 2h;	80%

: 80354-53-6
N-(2-chloroethyl)-N-nitrosocarbamic acid pentachlorophenyl ester

: 108-91-8
cyclohexylamine

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 0℃; for 2h;	80%

: 108-91-8
cyclohexylamine

: 80354-55-8
pentafluorophenyl N-(2-chloroethyl)-N-nitrosocarbamate

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 0℃; for 2h;	80%

: 55661-43-3
p-nitrophenyl N-(2-chloroethyl)-N-nitroso-carbamate

: 108-91-8
cyclohexylamine

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
With pyridine; benzotriazol-1-ol 1.) -10 deg C, 1 h; 2.) 0 deg C, 24 h;	75%

: 1943-83-5
2-chloroethyl isothiocyanate

: 108-91-8
cyclohexylamine

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
Stage #1: 2-chloroethyl isothiocyanate; cyclohexylamine With triethylamine In tetrahydrofuran; dichloromethane at 50℃; for 0.0166667h; Stage #2: With tert.-butylnitrite In dichloromethane; acetonitrile at 25℃; for 0.133333h; Reagent/catalyst; Solvent; Temperature;	63.7%

: 76310-06-0
2-(cyclohexylimino)-3-nitroso-2-oxazolidine

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
With hydrogenchloride In diethyl ether at 0 - 4℃; for 0.5h;	43%

: 108-91-8
cyclohexylamine

: 113900-20-2
1,2,2,2-Tetrachloroethyl N-(2-chloroethyl) N-nitroso-carbamate

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran for 2h; Ambient temperature; Yield given;

: 108-91-8
cyclohexylamine

N.N'-dicyclohexyl-hydrazine: N.N'-dicyclohexyl-hydrazine

: 13010-47-4
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: H2O / Heating 2: 85percent formic acid, sodium nitrate / 0 °C View Scheme

Raw Materials

108-91-8

Downstream Products

75-07-0

107-07-3

107-21-1

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Consensus Reports

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 2A IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 150.(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. 137.(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 . 26 , 1981,p. 137.(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) . NCI Carcinogenesis Studies (ipr); Clear Evidence: mouse CANCAR Cancer. 40 (1977),1935. ; No Evidence: rat CANCAR Cancer. 40 (1977),1935. . EPA Genetic Toxicology Program.

Specification

The Lomustine is an organic compound with the formula C₉H₁₆ClN₃O₂. The IUPAC name of this chemical is 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea. With the CAS registry number 13010-47-4, it is also named as 1-Nitrosourea, 1-(2-chloroethyl)-3-cyclohexyl-. The product's categories are Pharmaceutical; Intermediates & Fine Chemicals; Nitric Oxide Reagents; Pharmaceuticals. Besides, it is a yellow powder, which should be stored in a closed cool and dry place at temperature of -20 °C.

The Lomustine is an alkylating nitrosourea compound used in chemotherapy. It is in the same family as streptozotocin. This is a highly lipid soluble drug, and thus crosses the blood brain barrier. This property makes it ideal for treating brain tumors, and is its primary use.

Physical properties about Lomustine are: (1)ACD/LogP: 2.76; (2)ACD/LogD (pH 5.5): 2.76; (3)ACD/LogD (pH 7.4): 2.76; (4)ACD/BCF (pH 5.5): 73.94; (5)ACD/BCF (pH 7.4): 73.91; (6)ACD/KOC (pH 5.5): 757.43; (7)ACD/KOC (pH 7.4): 757.19; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 52.98 Å²; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 57.84 cm³; (14)Molar Volume: 173 cm³; (15)Polarizability: 22.92×10^-24cm³; (16)Surface Tension: 50.2 dyne/cm; (17)Density: 1.35 g/cm³.

Preparation: this chemical can be prepared by cyclohexyl-(3-nitroso-oxazolidin-2-ylidene)-amine. This reaction will need reagent HCl(g) and solvent diethyl ether. The reaction time is 30 min with reaction temperature of 0 - 4 °C. The yield is about 43%.

When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed. Besides, this chemical may cause cancer. Please avoid exposure - obtain special instructions before use. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC1CCCCC1)N(N=O)CCCl
(2)InChI: InChI=1/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
(3)InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
(5)Std. InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	5mg/kg (5mg/kg)		Cancer Chemotherapy Reports, Part 3. Vol. 4(3), Pg. 13, 1973.
dog	LDLo	oral	10mg/kg (10mg/kg)		Advances in Cancer Research. Vol. 16, Pg. 273, 1972.
human	TDLo	oral	3mg/kg (3mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING BLOOD: LEUKOPENIA BLOOD: THROMBOCYTOPENIA	Cancer Treatment Reports. Vol. 60, Pg. 709, 1976.
human	TDLo	oral	30mg/kg (30mg/kg)	BEHAVIORAL: ANOREXIA (HUMAN GASTROINTESTINAL: NAUSEA OR VOMITING	Cancer Chemotherapy Reports, Part 3. Vol. 3, Pg. 33, 1972.
monkey	LDLo	intravenous	20mg/kg (20mg/kg)	KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" BLOOD: OTHER HEMOLYSIS WITH OR WITHOUT ANEMIA	National Technical Information Service. Vol. PB214-246,
mouse	LD10	intravenous	40mg/kg (40mg/kg)		Antibiotics and Chemotherapy Vol. 23, Pg. 64, 1978.
mouse	LD50	intraperitoneal	53mg/kg (53mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED	Toxicology and Applied Pharmacology. Vol. 21, Pg. 405, 1972.
mouse	LD50	oral	38mg/kg (38mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED"	Toxicology and Applied Pharmacology. Vol. 21, Pg. 405, 1972.
mouse	LD50	subcutaneous	54mg/kg (54mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED	Toxicology and Applied Pharmacology. Vol. 21, Pg. 405, 1972.
mouse	LD50	unreported	30mg/kg (30mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 12, Pg. 397, 1977.
rat	LD50	intraperitoneal	50350ug/kg (50.35mg/kg)		National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
rat	LD50	oral	70mg/kg (70mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED"	Toxicology and Applied Pharmacology. Vol. 21, Pg. 405, 1972.
women	LDLo	oral	28mg/kg/1W-I (28mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BLOOD: APLASTIC ANEMIA	Annals of Pharmacotherpy. Vol. 29, Pg. 384, 1995.