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122450-96-8

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Basic Information
CAS No.: 122450-96-8
Name: 7-bromo-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Article Data: 10
Molecular Structure:
Molecular Structure of 122450-96-8 (7-bromo-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one)
Formula: C7H5BrN2O2
Molecular Weight: 229.033
Synonyms: 7-bromo-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one;3-Oxo-3,4-dihydro-2H-1-oxa-4,5-diaza-7-broMo-naphthalene
Density: 1.772 g/cm3
Boiling Point: 403.9 °C at 760 mmHg
Flash Point: 198 °C
PSA: 51.22000
LogP: 1.31300
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Specification

The 2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one,7-bromo- has CAS registry number 122450-96-8. Its molecular formula is C7H5BrN2O2 and molecular weight is 229.0308. What's more, its systematic name is 7-Bromo-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one.

Physical properties about the 2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one,7-bromo- are: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 1.87; (5)ACD/BCF (pH 5.5): 15.64; (6)ACD/BCF (pH 7.4): 15.6; (7)ACD/KOC (pH 5.5): 249.19; (8)ACD/KOC (pH 7.4): 248.56; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 51.22 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 44.68 cm3; (15)Molar Volume: 129.2 cm3; (16)Surface Tension: 55.5 dyne/cm; (17)Density: 1.772 g/cm3; (18)Flash Point: 198 °C; (19)Enthalpy of Vaporization: 65.52 kJ/mol; (20)Boiling Point: 403.9 °C at 760 mmHg; (21)Vapour Pressure: 9.86E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc2OCC(=O)Nc2nc1
(2) InChI: InChI=1/C7H5BrN2O2/c8-4-1-5-7(9-2-4)10-6(11)3-12-5/h1-2H,3H2,(H,9,10,11)
(3) InChIKey: ATRMUPKQFDRURR-UHFFFAOYAT