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Cas Database

Name	4-Perhydroazepinone hydrochloride	EINECS	N/A
CAS No.	50492-22-3	Density	N/A
PSA	29.10000	LogP	1.45980
Solubility	N/A	Melting Point	176-181℃
Formula	C₆H₁₂ClNO	Boiling Point	N/A
Molecular Weight	149.62	Flash Point	152°(306°F)
Transport Information	N/A	Appearance	N/A
Safety	26-36/37/39	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
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);	Article Data	12

4-Perhydroazepinone hydrochloride Synthetic route

: 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

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

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

Conditions	Yield
With hydrogenchloride for 6h; Heating;

: 29976-53-2
N-ethoxycarbonyl-4-piperidone

: 50492-22-3
azepan-4-one hydrochloride

Conditions

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

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

: (R)-1-(1-phenylprop-2-yn-1-yl)azepan-4-one

Conditions

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

Conditions	Yield
With triethylamine In dichloromethane at 0 - 25℃; for 3h;	95%
With potassium carbonate In water at -5℃; for 4h; Yield given;

: 50492-22-3
azepan-4-one hydrochloride

: 100-39-0
benzyl bromide

: 1208-75-9
1-benzylazepan-4-one

Conditions

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

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

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%

4-Perhydroazepinone hydrochloride 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

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