| Identification | Back Directory | [Name]
1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-Methyl-, phenylMethyl ester, (5R)- | [CAS]
1001401-60-0 | [Synonyms]
New Intermediates
Suvorexant InterMediate
Benzyl(R)-5-methyl-1,4-diazepane-1-carboxylate
Benzyl (5R)-5-methyl-1,4-diazepane-1-carboxylate
Suvorexant INT,(R)-benzyl 5-methyl-1,4-diazepane-1-carboxylate
(R)-Benzyl 5-methyl-1,4-diazepane-1-carboxylate/Suvorexant intermediate
(5R)-Hexahydro-5-methyl-1H-1,4-diazepine-1-carboxylic acid phenylmethyl ester
(5R)-1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-Methyl-,phenylMethyl ester
1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-Methyl-, phenylMethyl ester, (5R)- | [Molecular Formula]
C14H20N2O2 | [MDL Number]
MFCD22420241 | [MOL File]
1001401-60-0.mol | [Molecular Weight]
248.32 |
| Chemical Properties | Back Directory | [Boiling point ]
373.9±35.0 °C(Predicted) | [density ]
1.081±0.06 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Inert atmosphere,2-8°C | [pka]
10.49±0.40(Predicted) | [Appearance]
Colorless to light yellow Liquid | [InChI]
InChI=1S/C14H20N2O2/c1-12-7-9-16(10-8-15-12)14(17)18-11-13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3/t12-/m1/s1 | [InChIKey]
DQUGXUOXPVSJFN-GFCCVEGCSA-N | [SMILES]
N1(C(OCC2=CC=CC=C2)=O)CC[C@@H](C)NCC1 |
| Hazard Information | Back Directory | [Synthesis]
Benzyl (S)-5-methyl-1,4-diazepane-1-carboxylate and benzyl (R)-5-methyl-1,4-diazepane-1-carboxylate were prepared from benzyl (S)-5-methyl-1,4-diazepane-1-carboxylate and benzyl (R)-5-methyl-1,4-diazepane-1-carboxylate, respectively, by separating the racemic mixtures of the mixtures by chiral high performance liquid chromatography (HPLC). The procedure was as follows: a 10 cm Chiralpak AD column was used with 15% 1:1 MeOH/EtOH and 85% hexane (containing 0.1% diethylamine) as the mobile phase at a flow rate of 200 mL/min. 1.14 g of the first-eluting enantiomer (>95% ee) was obtained and 1.15 g of the second-eluting enantiomer (>95% ee) was obtained under these conditions. will The first eluted enantiomer was named B-2 and used in the subsequent reaction. | [References]
[1] Patent: WO2008/8518, 2008, A1. Location in patent: Page/Page column 33 |
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