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CAS No.: | 112501-42-5 |
---|---|
Name: | Aristolactam FI |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C16H11NO3 |
Molecular Weight: | 265.268 |
Synonyms: | Piperolactama; |
Density: | 1.441 g/cm3 |
Melting Point: | >300 °C |
Boiling Point: | 457 °C at 760 mmHg |
Flash Point: | 230.2 °C |
PSA: | 62.32000 |
LogP: | 2.98650 |
The Dibenz[cd,f]indol-4(5H)-one,1-hydroxy-2-methoxy-, with the CAS registry number 112501-42-5, is also known as Piperolactama. This chemical's molecular formula is C16H11NO3 and molecular weight is 265.2634. What's more, its systematic name is 1-Hydroxy-2-methoxydibenzo[cd,f]indol-4(5H)-one.
Physical properties about Dibenz[cd,f]indol-4(5H)-one,1-hydroxy-2-methoxy- are: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 35.43; (6)ACD/BCF (pH 7.4): 24.88; (7)ACD/KOC (pH 5.5): 446.64; (8)ACD/KOC (pH 7.4): 313.65; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.776; (14)Molar Refractivity: 76.92 cm3; (15)Molar Volume: 183.9 cm3; (16)Polarizability: 30.49×10-24 cm3; (17)Surface Tension: 68.5 dyne/cm; (18)Density: 1.441 g/cm3; (19)Flash Point: 230.2 °C; (20)Enthalpy of Vaporization: 74.46 kJ/mol; (21)Boiling Point: 457 °C at 760 mmHg; (22)Vapour Pressure: 5.68E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C4c2c1c(cc3c(c1c(O)c(OC)c2)cccc3)N4
(2) InChI: InChI=1/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)
(3) InChIKey: KBGNBPGXVKPRQI-UHFFFAOYAN