1,2,3,4a,9,9a-Hexahydro-9-methyl-4H-carbazole-4-one supplier

Name
1,2,3,9-TETRAHYDRO-4H-9-METHYL-CARBAZOLE-4-ONE
EINECS
CAS No. 117290-74-1
Article Data1
CAS DataBase
Density 1.13 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₅NO
Boiling Point 327.2 °C at 760 mmHg
Molecular Weight 201.268
Flash Point 125.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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
PSA 22.00000
LogP 2.69730

Synthetic route

: 57466-25-8
N-methyl-N-phenyl-β−enaminone

: 117290-74-1
(4aS,9aR)-9-Methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one

Conditions

Conditions	Yield
In benzene for 1h; Irradiation;	85%

: 73664-43-4
2-iodo-N,N-dimethylacetamide

: 117290-74-1
(4aS,9aR)-9-Methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one

: 117290-81-0
N,N-Dimethyl-2-((4aS,9aS)-9-methyl-4-oxo-1,2,3,4,9,9a-hexahydro-carbazol-4a-yl)-acetamide

Conditions

Conditions	Yield
With potassium hydride In tetrahydrofuran for 0.166667h;	94%

: 117290-74-1
(4aS,9aR)-9-Methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one

: 106-95-6
allyl bromide

: 98206-38-3, 117290-80-9
(4aS,9aS)-4a-Allyl-9-methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one

Conditions

Conditions	Yield
With potassium hydride In tetrahydrofuran for 0.166667h;	86%

: 117290-74-1
(4aS,9aR)-9-Methyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one

: 74-88-4
methyl iodide

: 98206-36-1, 117290-77-4
(4aS,9aS)-4a,9-Dimethyl-1,2,3,4a,9,9a-hexahydro-carbazol-4-one

Conditions

Conditions	Yield
With potassium hydride In tetrahydrofuran for 0.166667h;	80%

1,2,3,4a,9,9a-Hexahydro-9-methyl-4H-carbazole-4-one Specification

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

Product Name

1,2,3,9-TETRAHYDRO-4H-9-METHYL-CARBAZOLE-4-ONE

Synthetic route

1,2,3,4a,9,9a-Hexahydro-9-methyl-4H-carbazole-4-one Specification

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