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Procarbazine
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Name

Procarbazine

 EINECS 211-582-2
CAS No. 671-16-9 Density 1.035 g/cm3
PSA 53.16000 LogP 2.22150
Solubility N/A Melting Point N/A
Formula C12H19 N3 O Boiling Point 384.6 °C at 760 mmHg
Molecular Weight 221.302 Flash Point 148.9 °C
Transport Information N/A Appearance N/A
Safety Questional carcinogen with experimental carcinogenic, neoplastigenic, and tumorigenic data. Poison by intravenous route. Moderately toxic by intraperitoneal route. Has been implicated as a brain carcinogen. An experimental teratogen. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 671-16-9 (N-(1-Methylethyl)-4-((2-methylhydrazino)methyl)benzamide) Hazard Symbols N/A
Synonyms

Benzamide,N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]- (9CI);p-Toluamide,N-isopropyl-a-(2-methylhydrazino)-(7CI,8CI);1-Methyl-2-[p-(isopropylcarbamoyl)benzyl]hydrazine;4-[(2-Methylhydrazino)methyl]-N-isopropylbenzamide;CB 400-497;Ibenzmethyzine;MIH;N-Isopropyl-a-(2-methylhydrazino)-p-toluamide;Procarbazine;p-(2-Methylhydrazinomethyl)-N-isopropylbenzamide;

Article Data 9

Procarbazine Synthetic route

7339-53-9, 55330-60-4, 88216-08-4

methyl hydrazine hydrochloride

13255-50-0

4-Formyl-benzoesaeure-isopropylamid

671-16-9

Procarbazine

Conditions
ConditionsYield
Stage #1: methyl hydrazine hydrochloride; 4-Formyl-benzoesaeure-isopropylamid In ethanol for 0.333333h; Sealed tube;
Stage #2: With triethylamine In ethanol at 60℃; for 6h; Sealed tube;
Stage #3: With sodium cyanoborohydride In N,N-dimethyl-formamide at 0 - 20℃;		74%
302-15-8

methylhydrazine sulfuric acid

13255-50-0

4-Formyl-benzoesaeure-isopropylamid

671-16-9

Procarbazine

Conditions
ConditionsYield
Stage #1: methylhydrazine sulfuric acid; 4-Formyl-benzoesaeure-isopropylamid In ethanol for 0.333333h;
Stage #2: With triethylamine In ethanol at 60℃; for 6h;
Stage #3: With sodium cyanoborohydride In N,N-dimethyl-formamide at 0 - 20℃;		74%
Stage #1: methylhydrazine sulfuric acid; 4-Formyl-benzoesaeure-isopropylamid With triethylamine In ethanol at 60℃; for 6h;
Stage #2: With sodium cyanoborohydride In N,N-dimethyl-formamide at 0 - 20℃;		74%
58914-41-3

4-[(2-methyl-1,2-dicarbobenzoxyhydrazino)-methyl]-benzoic acid isopropylamide

671-16-9

Procarbazine

Conditions
ConditionsYield
With hydrogen bromide; acetic acid
874-60-2

4-methyl-benzoyl chloride

671-16-9

Procarbazine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: dichloromethane
2.1: ammonium cerium (IV) nitrate; nitric acid / 24 h / 100 °C / Sealed tube
3.1: ethanol / 0.33 h / Sealed tube
3.2: 6 h / 60 °C / Sealed tube
3.3: 0 - 20 °C
View Scheme
Multi-step reaction with 3 steps
1.1: dichloromethane / 3.5 h / 20 - 40 °C
2.1: ammonium cerium (IV) nitrate; nitric acid / water / 24 h / 100 °C / Sonication
3.1: triethylamine / ethanol / 6 h / 60 °C
3.2: 0 - 20 °C
View Scheme
99-94-5

p-Toluic acid

671-16-9

Procarbazine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: thionyl chloride / 2 h
2.1: dichloromethane
3.1: ammonium cerium (IV) nitrate; nitric acid / 24 h / 100 °C / Sealed tube
4.1: ethanol / 0.33 h / Sealed tube
4.2: 6 h / 60 °C / Sealed tube
4.3: 0 - 20 °C
View Scheme
Multi-step reaction with 4 steps
1.1: thionyl chloride / 3 h / 80 °C
2.1: dichloromethane / 3.5 h / 20 - 40 °C
3.1: ammonium cerium (IV) nitrate; nitric acid / water / 24 h / 100 °C / Sonication
4.1: triethylamine / ethanol / 6 h / 60 °C
4.2: 0 - 20 °C
View Scheme
2144-17-4

N-isopropyl-4-methylbenzamide

671-16-9

Procarbazine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: ammonium cerium (IV) nitrate; nitric acid / 24 h / 100 °C / Sealed tube
2.1: ethanol / 0.33 h / Sealed tube
2.2: 6 h / 60 °C / Sealed tube
2.3: 0 - 20 °C
View Scheme
104-87-0

4-methyl-benzaldehyde

671-16-9

Procarbazine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: dibromoisocyanuric acid / dichloromethane / 4 h / 20 °C
1.2: 0.17 h
2.1: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / 15 h / Reflux
2.2: 1 h / Reflux
3.1: ethanol / 0.33 h
3.2: 6 h / 60 °C
3.3: 0 - 20 °C
View Scheme
671-16-9

Procarbazine

A

13255-50-0

4-Formyl-benzoesaeure-isopropylamid

B

144464-32-4

4-(N-Methyl-N-nitroso-hydrazonomethyl)-benzoesaeureisopropylamid

Conditions
ConditionsYield
With sodium nitrite In water; acetic acid for 20h; Mechanism; reactions of phenelzin and endralazin under nitrosating conditions;A 12%
B 36%
With sodium nitrite In water; acetic acid for 20h;A 12%
B 36%
With acetic acid; sodium nitrite
671-16-9

Procarbazine

A

20566-17-0

p-formyl-N-isopropylbenzamide methylhydrazone

B

2235-59-8

azoprocarbazine

Conditions
ConditionsYield
With 4-t-butyl-1,2-benzoquinone; oxygen; tyrosinase pH=6.8; aq. phosphate buffer; Enzymatic reaction;
1160-54-9

(2S)-1-(2-[[(benzyloxy)carbonyl]amino]acetyl)tetrahydro-1H-pyrrole-2-carboxylic acid

671-16-9

Procarbazine

A

C27H35N5O5

B

C27H35N5O5

Conditions
ConditionsYield
Stage #1: (2S)-1-(2-[[(benzyloxy)carbonyl]amino]acetyl)tetrahydro-1H-pyrrole-2-carboxylic acid With benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dichloromethane for 0.5h;
Stage #2: Procarbazine With N-ethyl-N,N-diisopropylamine In dichloromethane Overall yield = 69%; Overall yield = 690.1 mg;

Procarbazine Specification

Procarbazine(CAS NO.671-16-9) has the Synonyms of Procarbazine; N-(1-Methylethyl)-4-((2-methylhydrazino)methyl)benzamide; 1-Methyl-2-(p-(isopropylcarbamoyl)benzyl)hydrazine; 2-(P-Isopropylcarbamoylbenzyl)-1-methylhydrazine; 4-((2-Methylhydrazino)methyl)-N-isopropylbenzamide; Benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]-; CB400-497; Ibenzmethyzin. It is an antineoplastic chemotherapy drug for the treatment of Hodgkin's lymphoma and certain brain cancers (such as Glioblastoma multiforme). It is a member of a group of medicines called alkylating agents. The drug is metabolized and activated in the liver. It also inhibits MAO thus increasing the effects of sympathomimetics, TCAs, and tyramine.

Physical properties about  Procarbazine are: (1)ACD/LogP: 0.06; (2)ACD/LogD (pH 5.5): -2.34; (3)ACD/LogD (pH 7.4): -0.64; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 5.17; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.529; (12)Molar Refractivity: 65.839 cm3; (13)Molar Volume: 213.619 cm3; (14)Polarizability: 26.101 10-24cm3; (15)Surface Tension: 37.8580017089844 dyne/cm; (16)Density: 1.036 g/cm3; (17)Flash Point: 148.864 °C; (18)Enthalpy of Vaporization: 63.328 kJ/mol; (19)Boiling Point: 384.589 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);
(2)InChIKey=CPTBDICYNRMXFX-UHFFFAOYSA-N;
(3)Smilesc1(C(NC(C)C)=O)ccc(CNNC)cc1;

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 614mg/kg (614mg/kg)   JNCI, Journal of the National Cancer Institute. Vol. 62, Pg. 911, 1979.
rat LD50 intraperitoneal > 400mg/kg (400mg/kg)   Advances in Teratology. Vol. 3, Pg. 181, 1968.
rat LD50 unreported 350mg/kg (350mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 363, 1970.

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