1-Ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol

The 9H-Pyrido[3,4-b]indol-8-ol,1-ethenyl-4-methoxy-, with the CAS registry number 100234-59-1, is also known as 4-Methoxy-1-vinyl-9H-b-carbolin-8-ol. This chemical's molecular formula is C₁₄H₁₂N₂O₂ and molecular weight is 240.26. What's more, its systematic name is 1-Ethenyl-4-methoxy-9H-b-carbolin-8-ol.

Physical properties of 9H-Pyrido[3,4-b]indol-8-ol,1-ethenyl-4-methoxy- are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 6.41; (6)ACD/BCF (pH 7.4): 96.54; (7)ACD/KOC (pH 5.5): 56.81; (8)ACD/KOC (pH 7.4): 855.66; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 36.28 Å²; (13)Index of Refraction: 1.772; (14)Molar Refractivity: 73.94 cm³; (15)Molar Volume: 177.5 cm³; (16)Polarizability: 29.31×10^-24 cm³; (17)Surface Tension: 65.5 dyne/cm; (18)Density: 1.352 g/cm³; (19)Flash Point: 273.3 °C; (20)Enthalpy of Vaporization: 83.32 kJ/mol; (21)Boiling Point: 528.2 °C at 760 mmHg; (22)Vapour Pressure: 8.94E-12 mmHg at 25°C.

Preparation: this chemical can be prepared by toluene-4-sulfonic acid 4-methoxy-1-vinyl-9H-b-carbolin-8-yl ester at the temperature of 0 °C. This reaction will need reagent sodium anthracenide and solvent tetrahydrofuran with the reaction time of 5 min. The yield is about 79%.

You can still convert the following datas into molecular structure:
(1)SMILES: n3cc(OC)c2c1c(c(O)ccc1)nc2c3\C=C
(2)InChI: InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3
(3)InChIKey: JOHWQLSNGRWJRK-UHFFFAOYSA-N