Name: Cyanotemozolomide
SKU: 287964-59-4

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Basic Information

Molecular Structure:
CAS No.:	287964-59-4
Name:	Cyanotemozolomide

Formula:	C₆H₄N₆O
Molecular Weight:	224.136
Synonyms:	3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile;Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carbonitrile, 3,4-dihydro-3-methyl-4-oxo-;3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile;Cyanotemozolomide;
Density:	1.743 g/cm³
Boiling Point:	415.285 °C at 760 mmHg
Flash Point:	204.958 °C

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Specification

The Cyanotemozolomide, with the CAS registry number 287964-59-4, has the systematic name of 3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₆H₄N₆O.

The characteristics of Cyanotemozolomide are as followings: (1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 86.64 Å²; (13)Index of Refraction: 1.84; (14)Molar Refractivity: 44.75 cm³; (15)Molar Volume: 101.04 cm³; (16)Polarizability: 17.74×10^-24cm³; (17)Surface Tension: 87.76 dyne/cm; (18)Density: 1.743 g/cm³; (19)Flash Point: 204.958 °C; (20)Enthalpy of Vaporization: 66.835 kJ/mol; (21)Boiling Point: 415.285 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the 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