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6133-70-6

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Basic Information
CAS No.: 6133-70-6
Name: Pyrimido[4,5-e]-1,2,3,4-tetrazine (9CI)
Molecular Structure:
Molecular Structure of 6133-70-6 (Pyrimido[4,5-e]-1,2,3,4-tetrazine (9CI))
Formula: C4H2N6
Molecular Weight: 134.10
Synonyms: Pyrimido[4,5-e]-v-tetrazine (7CI,8CI);1,2,3,4,5,7-Hexaazanaphthalene;
Density: 1.618 g/cm3
Boiling Point: 326.657 °C at 760 mmHg
Flash Point: 166.842 °C
PSA: 77.34000
LogP: -0.79020
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Specification

The Pyrimido[4, 5-e]-1, 2, 3, 4-tetrazine (9CI), with the CAS registry number 6133-70-6, is also known as 1, 2, 3, 4, 5, 7-Hexaazanaphthalene. It belongs to the product category of Pyrimidine. This chemical's molecular formula is C4H2N6 and molecular weight is 134.10. What's more, its systematic name is Pyrimido[4, 5-e]tetrazine.

Physical properties about Pyrimido[4, 5-e]-1, 2, 3, 4-tetrazine (9CI) are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 2.742; (5)ACD/KOC (pH 7.4): 2.742; (6)#H bond acceptors: 6; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 77.34 Å2; (10)Index of Refraction: 1.717; (11)Molar Refractivity: 32.643 cm3; (12)Molar Volume: 82.892 cm3; (13)Polarizability: 12.941×10-24 cm3; (14)Surface Tension: 122.898 dyne/cm; (15)Density: 1.618 g/cm3; (16)Flash Point: 166.842 °C; (17)Enthalpy of Vaporization: 54.628 kJ/mol; (18)Boiling Point: 326.657 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1c2c(ncn1)nnnn2
(2) InChI: InChI=1/C4H2N6/c1-3-4(6-2-5-1)8-10-9-7-3/h1-2H
(3) InChIKey: ILIXZDAXEYSHAJ-UHFFFAOYAW