| Identification | More | [Name]
N-BOC-HEXAHYDRO-1H-AZEPIN-4-ONE | [CAS]
188975-88-4 | [Synonyms]
1H-AZEPINE-1-CARBOXYLIC ACID, HEXAHYDRO-4-OXO-, 1,1-DIMETHYLETHYL ESTER
4-OXOAZEPANE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
N-BOC-HEXAHYDRO-1H-AZEPIN-4-ONE
N-BOC-PERHYDROAZEPIN-4-ONE
Azepan-4-one, N-BOC protected
tert-Butyl 4-oxoazepane-1-carboxylate
1-Boc-homopipoerazin-4-one
1-BOC-4-AZEPANONE
4-Boc-hexahydroazepinone
BOC-AZEPAN-4-ONE
4-N-Boc-hexahydroazepinone
1-Boc-homopiperazin-4-one, tert-Butyl hexahydro-4-oxo-1H-azepine-1-carboxylate
1-Boc-hexahydro-1H-azepin-4-one | [Molecular Formula]
C11H19NO3 | [MDL Number]
MFCD03788435 | [Molecular Weight]
213.27 | [MOL File]
188975-88-4.mol |
| Chemical Properties | Back Directory | [Boiling point ]
90-1000C/0.5mmHg | [density ]
1.072±0.06 g/cm3(Predicted) | [refractive index ]
n20/D 1.467 | [storage temp. ]
2-8°C | [solubility ]
Soluble in Chloroform, Dichloromethane, Ethanol and Ethyl Ether. | [form ]
Liquid or Low Melting Solid | [pka]
-1.50±0.20(Predicted) | [color ]
Colorless to yellow | [Sensitive ]
Air Sensitive | [InChI]
InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h4-8H2,1-3H3 | [InChIKey]
PMLBUVZPRKXMOX-UHFFFAOYSA-N | [SMILES]
N1(C(OC(C)(C)C)=O)CCCC(=O)CC1 | [CAS DataBase Reference]
188975-88-4(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi,Xn | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin .
R22:Harmful if swallowed. | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [WGK Germany ]
WGK 3 | [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29242990 | [Storage Class]
10 - Combustible liquids | [Hazard Classifications]
Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
Yellow Oil | [Uses]
It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs. It is a fine chemical intermediate. | [Synthesis]
General procedure for the synthesis of tert-butyl 4-oxoazepane-1-carboxylate from ethyl 1-Boc-5-oxoazepane-4-carboxylate: to a solution of 1-tert-butyl 5-oxoazepane-1,4-dicarboxylate (Compound 82.1, 19.0 g, 66.6 mmol) of 1,4-dioxane (190 mL) was added sodium hydroxide (4.00 g) dropwise , 100 mmol) to a solution of water (100 mL). The reaction mixture was stirred at room temperature overnight. Upon completion of the reaction, the pH was adjusted to 4-5 with 3M aqueous hydrochloric acid solution and extracted with ethyl acetate (2 x 50 mL). The organic phases were combined, washed with brine (2 × 10 mL), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography using ethyl acetate/petroleum ether (1:3) as eluent to afford tert-butyl 4-oxoazepane-1-carboxylate (11 g, 77%) as a yellow oil. | [References]
[1] Patent: WO2004/35569, 2004, A2. Location in patent: Page/Page column 58
[2] Archiv der Pharmazie, 2013, vol. 346, # 3, p. 200 - 209
[3] Patent: WO2014/8197, 2014, A1. Location in patent: Page/Page column 151
[4] Patent: WO2015/95767, 2015, A1. Location in patent: Page/Page column 166
[5] Patent: WO2005/40169, 2005, A2. Location in patent: Page/Page column 84 |
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