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500889-65-6

Basic Information
CAS No.: 500889-65-6
Name: 1,2,4-Benzotriazin-3-amine, 7-bromo-
Article Data: 1
Cas Database
Molecular Structure:
Molecular Structure of 500889-65-6 (1,2,4-Benzotriazin-3-amine, 7-bromo-)
Formula: C7H5BrN4
Molecular Weight: 225.047
Synonyms: 3-Amino-7-bromo-1,2,4-benzotriazine;NSC 252896;7-Bromo-1,2,4-benzotriazin-3-amine;
EINECS: N/A
Density: 1.849 g/cm3
Melting Point: N/A
Boiling Point: 428.3 °C at 760 mmHg
Flash Point: 212.8 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 64.69000
LogP: 1.95070
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  • 3-AMINO-7-BROMO-1,2,4-BENZOTRIAZINE  CAS NO.500889-65-6

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    Used in medicine Application:Used in medicine

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Specification

The 1,2,4-Benzotriazin-3-amine, 7-bromo-, with the CAS registry number 500889-65-6, is also known as 3-Amino-7-bromo-1,2,4-benzotriazine. This chemical's molecular formula is C7H5BrN4 and molecular weight is 225.05. What's more, its systematic name is 7-Bromo-1,2,4-benzotriazin-3-amine.

Physical properties of 1,2,4-Benzotriazin-3-amine, 7-bromo- are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.62; (6)ACD/BCF (pH 7.4): 2.62; (7)ACD/KOC (pH 5.5): 69.25; (8)ACD/KOC (pH 7.4): 69.26; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.91 Å2; (13)Index of Refraction: 1.764; (14)Molar Refractivity: 50.29 cm3; (15)Molar Volume: 121.6 cm3; (16)Polarizability: 19.93×10-24 cm3; (17)Surface Tension: 85.3 dyne/cm; (18)Density: 1.849 g/cm3; (19)Flash Point: 212.8 °C; (20)Enthalpy of Vaporization: 68.34 kJ/mol; (21)Boiling Point: 428.3 °C at 760 mmHg; (22)Vapour Pressure: 1.53E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1nc(nnc1c2)N
(2)InChI: InChI=1S/C7H5BrN4/c8-4-1-2-5-6(3-4)11-12-7(9)10-5/h1-3H,(H2,9,10,12)
(3)InChIKey: BIGHEZITGZIITP-UHFFFAOYSA-N