5H-BENZO[E]PYRIDO[3,2-B][1,4]DIAZEPIN-6(11H)-ONE

The 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,5,11-dihydro- is an organic compound with the formula C₁₂H₉N₃O. The IUPAC name of this chemical is 5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one. With the CAS registry number 885-70-1, it is also named as 1,5-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Physical properties about 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,5,11-dihydro- are: (1)ACD/LogP: 1.38; (2)ACD/LogD (pH 5.5): 1.28; (3)ACD/LogD (pH 7.4): 1.38; (4)ACD/BCF (pH 5.5): 5.22; (5)ACD/BCF (pH 7.4): 6.61; (6)ACD/KOC (pH 5.5): 106.06; (7)ACD/KOC (pH 7.4): 134.33; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)Polar Surface Area: 36.44Ų; (11)Index of Refraction: 1.627; (12)Molar Refractivity: 58.71 cm³; (13)Molar Volume: 165.5 cm³; (14)Polarizability: 23.27×10^-24cm³; (15)Surface Tension: 50.6 dyne/cm; (16)Density: 1.275 g/cm³; (17)Flash Point: 156.7 °C; (18)Enthalpy of Vaporization: 57.86 kJ/mol; (19)Boiling Point: 335.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000119 mmHg at 25°C.

Preparation of 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,5,11-dihydro-: this chemical can be prepared by 2,3,4,4α,5,11-hexahydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one hydrochloride. This reaction will need catalyst Pd/charcoal and solvent pyridine. The reaction time is 24 hours by heating. The yield is about 100%.

Uses of 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,5,11-dihydro-: it can be used to produce 1-oxy-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one at temperature of 50 °C. It will need reagents 40 percent H₂O₂, acetic acid with reaction time of 3 hours. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Nc1cccnc1Nc3ccccc23
(2)InChI: InChI=1/C12H9N3O/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16)
(3)InChIKey: MIRBIZDDMSFTKY-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C12H9N3O/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16)
(5)Std. InChIKey: MIRBIZDDMSFTKY-UHFFFAOYSA-N