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1,2,4,5-Tetrazine,3,6-diphenyl-

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Name

1,2,4,5-Tetrazine,3,6-diphenyl-

EINECS N/A
CAS No. 6830-78-0 Density 1.214 g/cm3
PSA 51.56000 LogP 2.60060
Solubility N/A Melting Point 198 °C (dec.)(lit.)
Formula C14H10N4 Boiling Point 446 °C at 760 mmHg
Molecular Weight 234.26 Flash Point 208.7 °C
Transport Information N/A Appearance white crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 6830-78-0 (3,6-DIPHENYL-1,2,4,5-TETRAZINE) Hazard Symbols IrritantXi
Synonyms

s-Tetrazine,3,6-diphenyl- (7CI,8CI);s-Tetrazine, diphenyl- (6CI);3,6-Diphenyl-1,2,4,5-tetrazine;3,6-Diphenyl-s-tetrazine;3,6-Diphenyl-sym-tetrazine;Diphenyl-s-tetrazine;NSC 73054;

Article Data 35

1,2,4,5-Tetrazine,3,6-diphenyl- Specification

This chemical is called 1,2,4,5-Tetrazine,3,6-diphenyl-, and its systematic name is 3,6-diphenyl-1,2,4,5-tetrazine. With the molecular formula of C14H10N4, its molecular weight is 234.26. The CAS registry number of this chemical is 6830-78-0. Additionally, its product categories are Heterocyclic Building Blocks; N-Containing; Others. It's classification code is Drug / Therapeutic Agent. In addition, this chemical should be sealed in the cool and dry place.
 
Other characteristics of the 1,2,4,5-Tetrazine,3,6-diphenyl- can be summarised as followings: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 97.75; (6)ACD/BCF (pH 7.4): 97.75; (7)ACD/KOC (pH 5.5): 924.96; (8)ACD/KOC (pH 7.4): 924.97; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.56 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 67.8 cm3; (15)Molar Volume: 192.8 cm3; (16)Polarizability: 26.87×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.214 g/cm3; (19)Flash Point: 208.7 °C; (20)Enthalpy of Vaporization: 67.7 kJ/mol; (21)Boiling Point: 446 °C at 760 mmHg; (22)Vapour Pressure: 9.91E-08 mmHg at 25°C.

Uses of this chemical: The 1,2,4,5-Tetrazine,3,6-diphenyl- could react with vinylbenzene to obtain the 3,5,6-triphenyl-1,4-dihydropyridazine. This reaction needs the solvent of benzene. The yield is 20 %. In addition, this reaction should be taken for 12 hours at the temperature of 80 °C. The other condition is pressure tube.

The 1,2,4,5-Tetrazine,3,6-diphenyl- could react with vinylbenzene to obtain the 3,5,6-triphenyl-1,4-dihydropyridazine

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.

You can still convert the following datas into molecular structure:
1.SMILES: n1nc(nnc1c2ccccc2)c3ccccc3
2.InChI: InChI=1/C14H10N4/c1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12/h1-10H
3.InChIKey: XAUWSIIGUUMHQQ-UHFFFAOYAZ

The toxicity data is as follows: Classification Code 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 1gm/kg (1000mg/kg) BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Russian Pharmacology and Toxicology Vol. 43, Pg. 213, 1980.

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