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| CAS No.: | 85622-93-1 |
|---|---|
| Name: | Temozolomide |
| Article Data: | 33 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H6N6O2 |
| Molecular Weight: | 194.153 |
| Synonyms: | 3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-as-tetrazine-8-carboxamide;CCRG 81045;Temozolodida [Spanish];Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide, 3, 4-dihydro-3-methyl-4-oxo-;Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide,3,4-dihydro-3-methyl-4-oxo-;3-methyl-2-oxo-1,3,4,5,8-pentazabicyclo[4.3.0]nona-4,6,8-triene-7-carboxamide;MB 39831;Methazolastone;Temozolomide [BAN:INN];Imidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo-;Temodal;3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide;Temozolomidum [Latin];8-Carbamoyl-3-methylimidazo(5,1-d)-1,2,3,5-tetrazin-4(3H)-one; |
| EINECS: | 630-358-9 |
| Density: | 1.97 g/cm3 |
| Melting Point: | 212 °C dec. |
| Boiling Point: | 526.6 °C at 760 mmHg |
| Flash Point: | 272.3 °C |
| Appearance: | Off-white to light-pink crystalline solid |
| Hazard Symbols: |
 T,  Xi
|
| Risk Codes: | 45-46-60-61-22-36/37/38 |
| Safety: | 24/25-45-36/37-26-53 |
| PSA: | 108.17000 |
| LogP: | -1.37780 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
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- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
| Conditions | Yield |
|---|---|
| In dichloromethane at 25℃; for 480h; | 98% |
| In 1,4-dioxane at 50℃; | 76.5% |
| In dimethyl sulfoxide at 25℃; |
- 85622-93-1
temozolomide
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; copper(II) sulfate at 100℃; for 6h; Reagent/catalyst; Temperature; | 92% |
- 85622-93-1
temozolomide
| Conditions | Yield |
|---|---|
| With Lewatit Mono Plus MP-64 In acetone at 60 - 63℃; styrene-divinylbenzene (macroporous); Purification / work up; | 90.3% |
| With acetic acid In water; acetone for 0.166667h; Purification / work up; Heating / reflux; | 88% |
| With acetic acid In water; acetonitrile at 60 - 63℃; for 0.166667h; Purification / work up; | 86.7% |
| With acetic acid In tetrahydrofuran; water for 0.166667h; Purification / work up; Heating / reflux; | 70% |
- 85622-93-1
temozolomide
| Conditions | Yield |
|---|---|
| In methanol; acetone at 20℃; for 1h; UV-irradiation; | 79% |
- 85622-93-1
temozolomide
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In acetic acid; acetonitrile at 25℃; for 24h; | 78% |
| With tetrabutyl ammonium fluoride; acetic acid In acetonitrile at 25℃; | 78% |
- 188612-53-5
5-amino-N1-methyl-1H-imidazole-1,4-dicarboxamide
- 85622-93-1
temozolomide
| Conditions | Yield |
|---|---|
| Stage #1: 5-amino-N1-methyl-1H-imidazole-1,4-dicarboxamide With lithium chloride hydrate; acetic acid In water at 20℃; for 0.5h; Stage #2: With iodine; sodium nitrite In water at -10 - 20℃; for 3h; | 76% |
| Stage #1: 5-amino-N1-methyl-1H-imidazole-1,4-dicarboxamide With acetic acid; lithium bromide In water at 20℃; for 1h; Stage #2: With sodium nitrite In water at -10 - 20℃; for 6h; Stage #3: With sodium thiosulfate In water for 0.333333h; Product distribution / selectivity; | 64% |
| Stage #1: 5-amino-N1-methyl-1H-imidazole-1,4-dicarboxamide With sodium nitrite In water at 0℃; for 0.333333h; Stage #2: With tartaric acid In water at 0 - 60℃; for 4h; | 47% |
- 442534-20-5
N-tert-butyl-3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
- 85622-93-1
temozolomide
| Conditions | Yield |
|---|---|
| With sulfuric acid at 15 - 20℃; for 3h; | 52% |
- 188612-53-5
5-amino-N1-methyl-1H-imidazole-1,4-dicarboxamide
A
- 85622-93-1
temozolomide
B
- 4656-86-4
2-Azahypoxanthine
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium nitrite at 5 - 25℃; | A 35% B 15% |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile | 22% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 25℃; | 22% |
- 157467-00-0
(8-Carbamoyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-acetic acid 2-thioxo-2H-pyridin-1-yl ester
- 85622-93-1
temozolomide
| Conditions | Yield |
|---|---|
| With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In N,N-dimethyl-formamide at 25℃; Irradiation; Yield given; | |
| With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In N,N-dimethyl-formamide for 0.5h; Ambient temperature; Irradiation; Yield given; |
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Chemistry
IUPAC Name: 3-Methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
Synonyms of Temozolomide (CAS NO.85622-93-1): 3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide ; 3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide ; 8-Carbamoyl-3-methylimidazo(5,1-d)-1,2,3,5-tetrazin-4(3H)-one
CAS NO: 85622-93-1
Molecular formula: C6H6N6O2
Molar weight: 194.15
Molecular Structure: 
H bond acceptors: 8
H bond donors: 2
Freely Rotating Bonds: 1
Polar Surface Area: 83.16 Å2
Index of Refraction: 1.895
Molar Refractivity: 45.6 cm3
Molar Volume: 98.3 cm3
Surface Tension: 105 dyne/cm
Density: 1.97 g/cm3
Flash Point: 272.3 °C
Enthalpy of Vaporization: 80.1 kJ/mol
Boiling Point: 526.6 °C at 760 mmHg
Vapour Pressure: 3.53E-11 mmHg at 25°C
Storage temp: 2-8°C
Melting Point: 212°C dec.
Appearance: Off-White to Light-Pink Crystalline Solid
Product Categories of Temozolomide (CAS NO.85622-93-1): Active Pharmaceutical Ingredients;Antineoplastic;Intermediates & Fine Chemicals;Pharmaceuticals;Antitumour
Uses
Temozolomide (CAS NO.85622-93-1) can be used in treatment of Grade IV astrocytoma. Methylation damages the DNA and triggers the death of tumor cells,temozolomide's ability to alkylate/methylate DNA, which most often occurs at the N-7 or O-6 positions of guanine residues for the therapeutic benefit of temozolomide depends .
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 125mg/kg (125mg/kg) | Cancer Research. Vol. 47, Pg. 5846, 1987. |
Safety Profile
Safety Information about Temozolomide (CAS NO.85622-93-1):
Hazard Codes: 
T, 
Xi
The Risk Statements: 45-46-60-61-22-36/37/38
45: May cause cancer
46: May cause heritable genetic damage
60: May impair fertility
61: May cause harm to the unborn child
36/37/38: Irritating to eyes, respiratory system and skin
The Safety Statements: 24/25-45-36/37-26-53
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
53: Avoid exposure - obtain special instruction before use
24/25: Avoid contact with skin and eyes
36/37: Wear suitable protective clothing and gloves
Analytical Methods
Laboratory studies and clinical trials are investigating whether it might be possible to further increase the anticancer potency of temozolomide by combining it with other pharmacologic agents.