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21943-14-6

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Basic Information
CAS No.: 21943-14-6
Name: 2(1H)-Pyrazinone, 3-amino-6-bromo-
Molecular Structure:
Molecular Structure of 21943-14-6 (2(1H)-Pyrazinone, 3-amino-6-bromo-)
Formula: C4H4BrN3O
Molecular Weight: 189.999
Synonyms: Pyrazinol, 3-amino-6-bromo- (7CI,8CI);
PSA: 71.77000
LogP: 0.69580
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Specification

This chemical is called 2(1H)-Pyrazinone, 3-amino-6-bromo-, and its systematic name is 3-amino-6-bromo-1H-pyrazin-2-one. With the molecular formula of C4H4BrN3O, its molecular weight is 190. The CAS registry number of this chemical is 21943-14-6.

Other characteristics of the 2(1H)-Pyrazinone, 3-amino-6-bromo- can be summarised as followings: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.219; (4)ACD/LogD (pH 7.4): 0.169; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.326; (8)ACD/KOC (pH 7.4): 27.891; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 67.48 Å2; (13)Index of Refraction: 1.766; (14)Molar Refractivity: 34.857 cm3; (15)Molar Volume: 84.212 cm3; (16)Polarizability: 13.818×10-24cm3; (17)Surface Tension: 77.522 dyne/cm; (18)Density: 2.256 g/cm3.

You can still convert the following datas into molecular structure: 
1.SMILES: c1c([nH]c(=O)c(n1)N)Br
2.InChI: InChI=1/C4H4BrN3O/c5-2-1-7-3(6)4(9)8-2/h1H,(H2,6,7)(H,8,9)
3.InChIKey: AVYHXGVOSTVAKN-UHFFFAOYAG