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CAS No.: | 117290-74-1 |
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Name: | 1,2,3,9-TETRAHYDRO-4H-9-METHYL-CARBAZOLE-4-ONE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C13H15NO |
Molecular Weight: | 201.268 |
Synonyms: | 9-METHYL-1,2,3,9-TETRAHYDRO-4H-CARBAZOLE-4-ONE;9-METHYL-1,2,3,4A,9,9A-HEXAHYDRO-CARBAZOL-4-ONE;9-METHYL-1,2,3,4-TETRAHYDRO-4H-CARBAZOLE-4-ONE;1,2,3,9-TETRAHYDRO-4-METHYL-4-OXO-CARBAZOLE;1,2,3,4a,9,9a-Hexahydro-9-methyl-4H-carbazole-4-one |
Density: | 1.13 g/cm3 |
Boiling Point: | 327.2 °C at 760 mmHg |
Flash Point: | 125.7 °C |
PSA: | 22.00000 |
LogP: | 2.69730 |
N-methyl-N-phenyl-β−enaminone
(4aS,9aR)-9-Methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one
Conditions | Yield |
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In benzene for 1h; Irradiation; | 85% |
2-iodo-N,N-dimethylacetamide
(4aS,9aR)-9-Methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one
N,N-Dimethyl-2-((4aS,9aS)-9-methyl-4-oxo-1,2,3,4,9,9a-hexahydro-carbazol-4a-yl)-acetamide
Conditions | Yield |
---|---|
With potassium hydride In tetrahydrofuran for 0.166667h; | 94% |
(4aS,9aR)-9-Methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one
allyl bromide
(4aS,9aS)-4a-Allyl-9-methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one
Conditions | Yield |
---|---|
With potassium hydride In tetrahydrofuran for 0.166667h; | 86% |
(4aS,9aR)-9-Methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one
methyl iodide
(4aS,9aS)-4a,9-Dimethyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one
Conditions | Yield |
---|---|
With potassium hydride In tetrahydrofuran for 0.166667h; | 80% |
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This chemical is called 1,2,3,4a,9,9a-Hexahydro-9-methyl-4H-carbazole-4-one, and its systematic name is 9-Methyl-1,2,3,4a,9,9a-hexahydro-4H-carbazol-4-one. With the molecular formula of C13H15NO, its molecular weight is 201.26. The CAS registry number of this chemical is 117290-74-1.
Other characteristics of the 1,2,3,4a,9,9a-Hexahydro-9-methyl-4H-carbazole-4-one can be summarised as followings: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 6.73; (6)ACD/BCF (pH 7.4): 10.5; (7)ACD/KOC (pH 5.5): 119.74; (8)ACD/KOC (pH 7.4): 186.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 58.71 cm3; (15)Molar Volume: 178 cm3; (16)Polarizability: 23.27×10-24cm3; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 125.7 °C; (20)Enthalpy of Vaporization: 56.95 kJ/mol; (21)Boiling Point: 327.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000205 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C3C2c1c(cccc1)N(C2CCC3)C
2.InChI: InChI=1/C13H15NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6,11,13H,4,7-8H2,1H3
3.InChIKey: MOVJGLJCNVYGBE-UHFFFAOYAI