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130312-02-6

130312-02-6 Structure

130312-02-6 Structure
IdentificationMore
[Name]

1-N-Cbz-3-pyrrolidinone
[CAS]

130312-02-6
[Synonyms]

1-CARBOBENZYLOXY-3-PYRROLIDINONE
1-CBZ-3-PYRROLIDINONE
1-N-CBZ-3-PYRROLIDINONE
1-Z-3-PYRROLIDINONE
3-OXO-1-PYRROLIDINECARBOXYLIC ACID, PHENYLMETHYL ESTER
3-OXO-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
BENZYL 3-OXOPYRROLIDINE-1-CARBOXYLATE
N-BENZYLOXYCARBONYL-3-PYRROLIDINONE
N-CBZ-3-PYRROLIDINONE
1-BENZYLOXYCARBONYL-3-PIPERIDINONE
1-N-CBZ-3-PYRROLIDINONE, 90+%
1-Carbobenzyloxy-3-pyrrolidinone, 1-Cbz-3-pyrrolidinone, 3-Oxo-1-pyrrolidinecarboxylic acid, phenylmethyl ester, 3-Oxopyrrolidine-1-carboxylic acid benzyl ester, N-Benzyloxycarbonyl-3-pyrrolidinone
[EINECS(EC#)]

672-436-5
[Molecular Formula]

C12H13NO3
[MDL Number]

MFCD03001711
[Molecular Weight]

219.24
[MOL File]

130312-02-6.mol
Chemical PropertiesBack Directory
[Melting point ]

45-47°C
[Boiling point ]

370.2±42.0 °C(Predicted)
[density ]

1.1897 g/mL at 25 °C
[refractive index ]

n20/D 1.5410
[Fp ]

>230 °F
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[solubility ]

soluble in Methanol
[form ]

powder to crystal
[pka]

-1.84±0.20(Predicted)
[color ]

White to Light yellow to Light orange
[InChI]

InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
[InChIKey]

LMHWEUQNJRXMCD-UHFFFAOYSA-N
[SMILES]

N1(C(OCC2=CC=CC=C2)=O)CCC(=O)C1
[CAS DataBase Reference]

130312-02-6(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Health Hazard (GHS08)
GHS08
[Signal word ]

Warning
[Hazard statements ]

H351
[Precautionary statements ]

P201-P202-P280-P308+P313-P405-P501
[Hazard Codes ]

Xn
[Risk Statements ]

R22:Harmful if swallowed.
R40:Limited evidence of a carcinogenic effect.
[Safety Statements ]

S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) .
S24/25:Avoid contact with skin and eyes .
S36/37:Wear suitable protective clothing and gloves .
[WGK Germany ]

2
[HS Code ]

29339900
Hazard InformationBack Directory
[Chemical Properties]

Light yellow solid
[Synthesis]

3-HYDROXY-1-N-CBZ-PYRROLIDINE

95656-88-5

1-N-Cbz-3-pyrrolidinone

130312-02-6

General procedure for the synthesis of N-Cbz-3-pyrrolidinone from N-CBZ-3-hydroxypyrrolidine: intermediate 6.iii (1.10 g) was dissolved in dichloromethane (DCM, 8 mL) and cooled to 0 °C. Under stirring, N,N-diisopropylethylamine (DIPEA, 2.5 mL) was added slowly and dropwise, followed by a solution of sulfur trioxide pyridine complex (1.79 g) in dimethyl sulfoxide (DMSO, 6.5 mL). The reaction mixture was stirred continuously at 0 °C for 1 h, after which the reaction was quenched by the addition of water (6 mL). The aqueous phase was extracted with a solvent mixture of ether/hexane (1:1, 3 × 5 mL) and the organic phases were combined. After the organic phase was concentrated under vacuum, the residue obtained was solubilized with a solvent mixture of ether/hexane (1:1) and purified by silica gel column chromatography (n-hexane/ethyl acetate, 5:5) to give 1.05 g (96% yield) of the light yellow oily product N-Cbz-3-pyrrolidinone. The product was characterized by 1H NMR (DMSO-d6; δ ppm): 2.48-2.61 (2H, m); 3.61-3.80 (4H, m); 5.09 (2H, s); 7.27-7.41 (5H, m).

[References]

[1] Patent: US2009/247578, 2009, A1. Location in patent: Page/Page column 14
[2] Patent: WO2008/56335, 2008, A1. Location in patent: Page/Page column 34
[3] Patent: WO2014/32, 2014, A1. Location in patent: Page/Page column 51; 52
[4] Chemical Communications, 2007, # 21, p. 2136 - 2138
[5] Patent: WO2017/216726, 2017, A1. Location in patent: Page/Page column 581
Spectrum DetailBack Directory
[Spectrum Detail]

1-N-Cbz-3-pyrrolidinone(130312-02-6)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

130312-02-6(sigmaaldrich)
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