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372196-67-3

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Basic Information
CAS No.: 372196-67-3
Name: 2-Methyl-5-nitro-1-benzenesulfonic acid 2-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylene]-1-methylhydrazide
Molecular Structure:
Molecular Structure of 372196-67-3 (2-Methyl-5-nitro-1-benzenesulfonic acid 2-[(6-bromoimidazo[1,2-a]pyridin-3-yl)methylene]-1-methylhydrazide)
Formula: C16H14BrN5O4S
Molecular Weight: 452.288
Synonyms: Benzenesulfonicacid, 2-methyl-5-nitro-, [(6-bromoimidazo[1,2-a]pyridin-3-yl)methylene]methylhydrazide(9CI);PIK 75;N'-[(1Z)-(6-bromoimidazo[1,2-a]pyridin-3-yl)methylidene]-N,2-dimethyl-5-nitrobenzenesulfonohydrazide;Benzenesulfonic acid, 2-methyl-5-nitro-, [(6-bromoimidazo[1,2-a]pyridin-3-yl)methylene]methylhydrazide;
Density: 1.663 g/cm3
PSA: 121.24000
LogP: 4.57200
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Specification

The PIK 75, with the CAS registry number 372196-67-3, has the systematic name of N'-[(1Z)-(6-bromoimidazo[1,2-a]pyridin-3-yl)methylidene]-N,2-dimethyl-5-nitrobenzenesulfonohydrazide. And the molecular formula of the chemical is C16H14BrN5O4S.

The characteristics of PIK 75 are as followings: (1)ACD/LogP: 4.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 232; (6)ACD/BCF (pH 7.4): 232; (7)ACD/KOC (pH 5.5): 1718; (8)ACD/KOC (pH 7.4): 1718; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 121.24 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 105.257 cm3; (15)Molar Volume: 272.037 cm3; (16)Polarizability: 41.727×10-24cm3; (17)Surface Tension: 64.387 dyne/cm; (18)Density: 1.663 g/cm3. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(c(cc1)C)S(=O)(=O)N(\N=C/c2cnc3ccc(Br)cn23)C
(2)InChI: InChI=1/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9-
(3)InChIKey: QTHCAAFKVUWAFI-OCKHKDLRBT