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13526-66-4

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Basic Information
CAS No.: 13526-66-4
Name: 3-Bromo-6-chloroimidazo[1,2-b]pyridazine
Article Data: 32
Molecular Structure:
Molecular Structure of 13526-66-4 (3-Bromo-6-chloroimidazo[1,2-b]pyridazine)
Formula: C6H3BrClN3
Molecular Weight: 232.467
Synonyms: 3-Bromo-6-chloroimidazo[1,2-β]pyridazine;
Density: 2.038 g/cm3
Melting Point: 156 °C
Safety: 24/25
PSA: 30.19000
LogP: 2.14520
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  • Casno:

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Specification

The IUPAC name of 3-Bromo-6-chloroimidazo[1,2-β]pyridazine is 3-bromo-6-chloroimidazo[1,2-b]pyridazine. With the CAS registry number 13526-66-4, it is also named as Imidazo[1,2-b]pyridazine, 3-bromo-6-chloro-. The product's categories are Blocks; Bromides; Heterocycles; Imidazoles. In addition, its molecular formula is C6H3BrClN3 and molecular weight is 232.47.

The other characteristics of 3-Bromo-6-chloroimidazo[1,2-β]pyridazine can be summarized as: (1)ACD/LogP: 1.46; (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): 16; (6)ACD/BCF (pH 7.4): 16; (7)ACD/KOC (pH 5.5): 259; (8)ACD/KOC (pH 7.4): 259; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.19 Å2; (13)Index of Refraction: 1.768; (14)Molar Refractivity: 47.316 cm3; (15)Molar Volume: 114.091 cm3; (16)Polarizability: 18.757×10-24cm3; (17)Surface Tension: 63.801 dyne/cm; (18)Density: 2.038 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccc2ncc(Br)n2n1
(2)InChI: InChI=1/C6H3BrClN3/c7-4-3-9-6-2-1-5(8)10-11(4)6/h1-3H
(3)InChIKey: PFHPKMPWBFJZEY-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C6H3BrClN3/c7-4-3-9-6-2-1-5(8)10-11(4)6/h1-3H
(5)Std. InChIKey: PFHPKMPWBFJZEY-UHFFFAOYSA-N