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| CAS No.: | 50492-22-3 |
|---|---|
| Name: | 4-Perhydroazepinone hydrochloride |
| Article Data: | 12 |
| Molecular Structure: | |
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|
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| Formula: | C6H12ClNO |
| Molecular Weight: | 149.62 |
| Synonyms: | Hexahydro-4-azepinone hydrochloride;Hexahydro-4H-azepin-4-one hydrochloride;4-Oxohomopiperidine hydrochloride;4H-Azepin-4-one,hexahydro-, hydrochloride (9CI);Azepan-4-one hydrochloride;azepan-4-one hydrochloride (1:1);Azepan-4-one hydrochloride (1:1); |
| Melting Point: | 176-181℃ |
| Flash Point: | 152°(306°F) |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 29.10000 |
| LogP: | 1.45980 |
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- 141642-82-2
5-oxo-azepane-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester
- 50492-22-3
azepan-4-one hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water for 15h; Reflux; | 100% |
| With hydrogenchloride for 6h; Heating; | 84% |
| With hydrogenchloride; water for 4h; Heating / reflux; |
- 623-73-4
diazoacetic acid ethyl ester
- 29976-53-2
N-ethoxycarbonyl-4-piperidone
- 50492-22-3
azepan-4-one hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: diazoacetic acid ethyl ester; N-ethoxycarbonyl-4-piperidone With boron trifluoride diethyl etherate In diethyl ether at -35℃; for 1.5h; Stage #2: With hydrogenchloride In water for 6h; Heating / reflux; | 88% |
| Stage #1: diazoacetic acid ethyl ester; N-ethoxycarbonyl-4-piperidone With boron trifluoride diethyl etherate In diethyl ether at -35℃; for 1.5h; Stage #2: With hydrogenchloride; water for 6h; Heating / reflux; | 88% |
- 19786-58-4
5-oxoazepane-1,4-dicarboxylic acid diethyl ester
- 50492-22-3
azepan-4-one hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 6h; Heating; |
- 29976-53-2
N-ethoxycarbonyl-4-piperidone
- 50492-22-3
azepan-4-one hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 52.5 g / BF3*Et2O / diethyl ether / 1 h / -30 - -25 °C 2: 4 N HCl / 6 h / Heating View Scheme |
- 188975-88-4
tert-butyl 4-oxoazepane-1-carboxylate
- 50492-22-3
azepan-4-one hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water at 15℃; for 12h; |
- 16169-88-3, 84681-19-6, 116119-86-9, 116182-55-9
1-phenylprop-2-ynyl acetate
- 50492-22-3
azepan-4-one hydrochloride
| Conditions | Yield |
|---|---|
| With tetrakis(acetonitrile)copper(I) hexafluorophosphate; C32H27N2P; N-ethyl-N,N-diisopropylamine In methanol at -20℃; Inert atmosphere; enantioselective reaction; | 96% |
- 50492-22-3
azepan-4-one hydrochloride
- 541-41-3
chloroformic acid ethyl ester
- 56515-89-0
ethyl hexahydro-4-oxo-1H-azepine-1-carboxylate
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0 - 25℃; for 3h; | 95% |
| With potassium carbonate In water at -5℃; for 4h; Yield given; |
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone at 20℃; for 16h; | 95% |
| With potassium carbonate In tetrahydrofuran; water at 50℃; for 3h; | 41.5% |
| With potassium carbonate In tetrahydrofuran; water at 50℃; for 5h; | 5 g |
| With potassium carbonate In tetrahydrofuran; water at 50℃; for 5h; | 5 g |
| With potassium carbonate In tetrahydrofuran; water at 50℃; for 5h; | 5 g |
- 50492-22-3
azepan-4-one hydrochloride
- 98-59-9
p-toluenesulfonyl chloride
- 16803-02-4
1-[(4-methylphenyl)sulfonyl]-4-azepanone
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0 - 20℃; | 95% |
| With dmap; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 24h; Inert atmosphere; Reflux; | 65% |
- 24424-99-5
di-tert-butyl dicarbonate
- 50492-22-3
azepan-4-one hydrochloride
- 188975-88-4
tert-butyl 4-oxoazepane-1-carboxylate
| Conditions | Yield |
|---|---|
| With sodium carbonate In 1,4-dioxane; water at 80℃; for 2h; Product distribution / selectivity; | 93% |
| With sodium hydroxide In methanol; water | 93% |
| With triethylamine In tetrahydrofuran at 60℃; for 6h; | 93% |
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Specification
The 4-Perhydroazepinone hydrochloride, with the CAS registry number 50492-22-3, has the IUPAC name of azepan-1-ium-4-one chloride. It belongs to the product categories of Miscellaneous and Pharmacetical. And the molecular formula of the chemical is C6H12ClNO.
The physical properties of 4-Perhydroazepinone hydrochloride are as followings: (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 2; (3)Rotatable Bond Count: 0; (4)Tautomer Count: 3; (5)Exact Mass: 149.060742; (6)MonoIsotopic Mass: 149.060742; (7)Topological Polar Surface Area: 33.7; (8)Heavy Atom Count: 9; (9)Formal Charge: 0; (10)Complexity: 90.5; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 2.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: C1CC(=O)CCNC1.Cl
(2)InChI: InChI=1/C6H11NO.ClH/c8-6-2-1-4-7-5-3-6;/h7H,1-5H2;1H
(3)InChIKey: WFTRLIZPJMFJER-UHFFFAOYAD