CAS No.114601-31-9,Cyano temozolomide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	114601-31-9
Name:	Cyano temozolomide
Article Data:	3

Formula:	C₆H₄N₆O
Molecular Weight:	176.137
Synonyms:	3-Methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile;
Density:	1.743 g/cm³
Melting Point:	48-50oC
Boiling Point:	415.285 °C at 760 mmHg
Flash Point:	204.958 °C
PSA:	88.87000
LogP:	-1.30532

Synthetic route

: 85622-93-1
temozolomide

: 114601-31-9
cyanotemozolomide

Conditions

Conditions	Yield
With thionyl chloride In N,N-dimethyl-formamide at 60℃;	78%

: 53000-41-2
4-diazo-4H-imidazole-5-carbonitrile

: 624-83-9
methyl isocyanate

: 114601-31-9
cyanotemozolomide

Conditions

Conditions	Yield
In dimethyl sulfoxide at 25℃; for 24h;	52%

: 196806-16-3
5-amino-1-(N-methylcarbamoyl)imidazole-4-carbonitrile

: 114601-31-9
cyanotemozolomide

Conditions

Conditions	Yield
With acetic acid; sodium nitrite In water at 0℃; for 1.5h;	23 % Chromat.

: 5-{3-methyl-3-[(phenyloxy)carbonyl]triazen-1-yl}imidazole-4-carbonitrile

: 114601-31-9
cyanotemozolomide

Conditions

Conditions	Yield
In dimethylsulfoxide-d6 for 0.5h; daylight;	46 % Spectr.

: 1025840-09-8
C17H18N6O3

: 114601-31-9
cyanotemozolomide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2.05 g / TFA / acetic acid; methanol / 5 h / 20 °C 2: 46 percent Spectr. / dimethylsulfoxide-d6 / 0.5 h / daylight View Scheme

: 114601-31-9
cyanotemozolomide

: 8-carbamoyl-3-methyl-imidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride at 32 - 35℃; for 3h;	89.3%
With hydrogenchloride at 60℃; for 2h;	65%

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Specification

The 2-Cumyl-5phenyltrazole, with the CAS registry number 114601-31-9, is also known as Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carbonitrile, 3,4-dihydro-3-methyl-4-oxo-. This chemical's molecular formula is C₆H₄N₆O and molecular weight is 176.1356. Its systematic name is called 3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile.

Physical properties of 2-Cumyl-5phenyltrazole: (1)ACD/LogP: -1.10; (2)ACD/LogD (pH 5.5): -2; (3)ACD/LogD (pH 7.4): -2; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3; (7)ACD/KOC (pH 7.4): 3; (8)#H bond acceptors: 7; (9)Index of Refraction: 1.84; (10)Molar Refractivity: 44.75 cm³; (11)Molar Volume: 101.04 cm³; (12)Surface Tension: 87.76 dyne/cm; (13)Density: 1.743 g/cm³; (14)Flash Point: 204.958 °C; (15)Enthalpy of Vaporization: 66.835 kJ/mol; (16)Boiling Point: 415.285 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cn1c(=O)n2cnc(c2nn1)C#N
(2)InChI: InChI=1/C6H4N6O/c1-11-6(13)12-3-8-4(2-7)5(12)9-10-11/h3H,1H3
(3)InChIKey: VVSHZIRQNZADET-UHFFFAOYAK

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