1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-Methyl-, phenylMethyl ester, (5R)- Chemical Properties

Boiling point:

373.9±35.0 °C(Predicted)

Density 

1.081±0.06 g/cm3(Predicted)

storage temp. 

under inert gas (nitrogen or Argon) at 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

Safety Information

HS Code 

2933998090

1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-Methyl-, phenylMethyl ester, (5R)- Usage And Synthesis

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

1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-Methyl-, phenylMethyl ester, (5R)-(1001401-60-0)Related Product Information

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