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| CAS No.: | 895152-66-6 |
|---|---|
| Name: | (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone |
| Molecular Structure: | |
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| Formula: | C16H19NO |
| Molecular Weight: | 241.333 |
| Synonyms: | 1H-indol-3-yl-(2,2,3,3-tetramethylcyclopropyl)methanone; |
| Density: | 1.099 g/cm3 |
| Boiling Point: | 375.009 °C at 760 mmHg |
| Flash Point: | 188.03 °C |
| PSA: | 32.86000 |
| LogP: | 4.03280 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 90221-55-92-bromo-5-methylbenzaldehyde
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
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- 956104-42-02-Bromo-5-nitro-3-(trifluoromethyl)pyridine
- 910247-97-11,2,3-Trimethylimidazolium dimethyl phosphate
- 120-72-9
indole
- 24303-61-5
2,2,3,3-tetramethylcyclopropanecarbonyl chloride
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
| Conditions | Yield |
|---|---|
| Stage #1: indole With zirconium(IV) chloride In dichloromethane at 0℃; for 0.0833333h; Inert atmosphere; Stage #2: 2,2,3,3-tetramethylcyclopropanecarbonyl chloride In dichloromethane at 0℃; for 4h; Inert atmosphere; | 85% |
- 24303-61-5
2,2,3,3-tetramethylcyclopropanecarbonyl chloride
A
- 895157-31-0
1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
B
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
| Conditions | Yield |
|---|---|
| Stage #1: indole With ethylmagnesium bromide In tetrahydrofuran; dichloromethane at 20℃; for 0.25h; Stage #2: With zinc(II) chloride In tetrahydrofuran; dichloromethane at 20℃; for 0.5h; Stage #3: 2,2,3,3-tetramethylcyclopropanecarbonyl chloride In tetrahydrofuran; dichloromethane at 20℃; for 6h; | A 27% B 42% |
- 120-72-9
indole
- 24303-61-5
2,2,3,3-tetramethylcyclopropanecarbonyl chloride
A
- 895157-31-0
1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
B
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
| Conditions | Yield |
|---|---|
| With ethylmagnesium bromide; zinc(II) chloride | |
| Stage #1: indole With ethylmagnesium bromide In tetrahydrofuran; dichloromethane at 20℃; for 0.25h; Stage #2: With zinc(II) chloride In tetrahydrofuran; diethyl ether; dichloromethane for 0.5h; Stage #3: 2,2,3,3-tetramethylcyclopropanecarbonyl chloride In tetrahydrofuran; diethyl ether; dichloromethane at 20℃; for 6h; Further stages.; | A 6.1 g B 9.7 g |
| Stage #1: indole With ethylmagnesium bromide In tetrahydrofuran; dichloromethane at 21℃; Stage #2: With zinc(II) chloride In tetrahydrofuran; diethyl ether; dichloromethane for 0.5h; Stage #3: 2,2,3,3-tetramethylcyclopropanecarbonyl chloride In tetrahydrofuran; diethyl ether; dichloromethane at 21℃; for 6h; | A 6.1 g B 9.7 g |
- 15641-58-4
2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: thionyl chloride / 2 h / Reflux 2.1: ethylmagnesium bromide / tetrahydrofuran; dichloromethane / 21 °C 2.2: 0.5 h 2.3: 6 h / 21 °C View Scheme |
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
- 106-94-5
propyl bromide
- 1199943-42-4
(1-propyl-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
| Conditions | Yield |
|---|---|
| Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; Stage #2: propyl bromide In N,N-dimethyl-formamide; mineral oil at 0 - 45℃; | 97% |
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
- 100-39-0
benzyl bromide
| Conditions | Yield |
|---|---|
| Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; Stage #2: benzyl bromide In N,N-dimethyl-formamide; mineral oil at 0 - 45℃; | 92% |
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
- 110-53-2
1-Bromopentane
- 1199943-44-6
((1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)
| Conditions | Yield |
|---|---|
| Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; Stage #2: 1-Bromopentane In N,N-dimethyl-formamide; mineral oil at 0 - 45℃; | 91% |
- 109-65-9
1-bromo-butane
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
- 1199943-43-5
(1-butyl-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
| Conditions | Yield |
|---|---|
| Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; Stage #2: 1-bromo-butane In N,N-dimethyl-formamide; mineral oil at 0 - 45℃; | 89% |
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
- 60277-03-4
N,N-diallyl-2-bromoacetamide
| Conditions | Yield |
|---|---|
| With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 1.5h; Schlenk technique; | 85% |
- 21746-87-2
5-bromo-1,2-epoxypentane
- 895152-66-6
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
| Conditions | Yield |
|---|---|
| Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With potassium tert-butylate In tetrahydrofuran; N,N-dimethyl-formamide at 0℃; for 0.25h; Stage #2: 5-bromo-1,2-epoxypentane In tetrahydrofuran; N,N-dimethyl-formamide at 20℃; for 16h; | 75% |
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Specification
The 1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone, with the CAS registry number 895152-66-6, is also known as 1H-indol-3-yl-(2,2,3,3-tetramethylcyclopropyl)methanone. This chemical's molecular formula is C16H19NO and molecular weight is 241.33. What's more, its systematic name is 1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone.
Physical properties of 1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone are: (1)ACD/LogP: 4.283; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.28; (4)ACD/LogD (pH 7.4): 4.28; (5)ACD/BCF (pH 5.5): 1059.54; (6)ACD/BCF (pH 7.4): 1059.54; (7)ACD/KOC (pH 5.5): 5093.07; (8)ACD/KOC (pH 7.4): 5093.07; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.86 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 74.399 cm3; (15)Molar Volume: 219.521 cm3; (16)Polarizability: 29.494×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.099 g/cm3; (19)Flash Point: 188.03 °C; (20)Enthalpy of Vaporization: 62.247 kJ/mol; (21)Boiling Point: 375.009 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC1(C(C1(C)C)C(=O)c2c[nH]c3c2cccc3)C
(2)Std. InChI: InChI=1S/C16H19NO/c1-15(2)14(16(15,3)4)13(18)11-9-17-12-8-6-5-7-10(11)12/h5-9,14,17H,1-4H3
(3)Std. InChIKey: WYZQBEQQQKCTHM-UHFFFAOYSA-N