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Temozolomide(CAS No. 85622-93-1)

Temozolomide C6H6N6O2 (cas 85622-93-1) Molecular Structure

85622-93-1 Structure

Identification and Related Records

【Name】
Temozolomide
【Iupac name】
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
【CAS Registry number】
85622-93-1
【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
【Molecular Formula】
C6H6N6O2 (Products with the same molecular formula)
【Molecular Weight】
194.15
【Inchi】
InChI=1/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
【Canonical SMILES】
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N
【MOL File】
85622-93-1.mol

Chemical and Physical Properties

【Appearance】
Off-White to Light-Pink Crystalline Solid
【Density】
1.97 g/cm3
【Melting Point】
210~212℃
【Boiling Point】
526.6 °C at 760 mmHg
【Flash Point】
272.3 °C
【Solubilities】
Slightly soluble
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:194.15084 [g/mol]
Molecular Formula:C6H6N6O2
XLogP3:-1.1
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:194.055223
MonoIsotopic Mass:194.055223
Topological Polar Surface Area:106
Heavy Atom Count:14
Formal Charge:0
Complexity:315
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
T: Toxic;Xi: Irritant;
【Risk Statements】
R45
【Safety Statements 】
24/25-45-36/37-26-53
【Safety】

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?

Use and Manufacturing

【Usage】

An antineoplastic

Biomedical Effects and Toxicity

【Biological Activity】
DNA methylating, chemotherapeutic agent. Displays antitumor activity against a board spectrum of tumors, including leukemias, lymphomas and solid tumors (IC 50 = 5.0 μ M for cytotoxicity against mouse TLX5 lymphoma cells).

Supplier Location

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