aristololactam BII

The Dibenz[cd,f]indol-4(5H)-one,1,2-dimethoxy-, with the CAS registry number 53948-09-7, is also known as Alkaloid Y,from Schefferomitra subaequalis. This chemical's molecular formula is C₁₇H₁₃NO₃ and molecular weight is 279.29. What's more, its systematic name is 1,2-Dimethoxydibenzo[cd,f]indol-4(5H)-one.

Physical properties about Dibenz[cd,f]indol-4(5H)-one,1,2-dimethoxy- are: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)ACD/BCF (pH 5.5): 194.02; (6)ACD/BCF (pH 7.4): 194.02; (7)ACD/KOC (pH 5.5): 1510.94; (8)ACD/KOC (pH 7.4): 1510.92; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 81.72 cm³; (15)Molar Volume: 209.5 cm³; (16)Polarizability: 32.39×10^-24 cm³; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.332 g/cm³; (19)Flash Point: 213.7 °C; (20)Enthalpy of Vaporization: 68.5 kJ/mol; (21)Boiling Point: 429.7 °C at 760 mmHg; (22)Vapour Pressure: 1.37E-07 mmHg at 25 °C.

Preparation of Dibenz[cd,f]indol-4(5H)-one,1,2-dimethoxy-: this chemical is prepared by 1,2-Dimethoxy-5-oxa-acephenanthrylen-4-one. This reaction needs reagent aqueous ammonia and solvent methanol. The reaction time is 48 hours. The yield is 71 %. And the reaction equation is as followed:

You can still convert the following datas into molecular structure:
(1) SMILES: O=C4c2c1c(cc3c(c1c(OC)c(OC)c2)cccc3)N4
(2) InChI: InChI=1/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19)
(3) InChIKey: YHQIYHDLBZXUON-UHFFFAOYAH