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130312-02-6 molecular structure
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benzyl 3-oxopyrrolidine-1-carboxylate

ChemBase ID: 63297
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
N1(CCC(=O)C1)C(=O)OCc1ccccc1
Canonical SMILES:
O=C1CCN(C1)C(=O)OCc1ccccc1
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

Cite this record

CBID:63297 http://www.chembase.cn/molecule-63297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 3-oxopyrrolidine-1-carboxylate
IUPAC Traditional name
benzyl 3-oxopyrrolidine-1-carboxylate
Synonyms
1-Cbz-3-pyrrolidinone
Benzyl 3-oxopyrrolidine-1-carboxylate
1-Benzyloxycarbonyl-3-pyrrolidinone
Benzyl 3-oxopyrrolidine-1-carboxylate
1-[(Benzyloxy)carbonyl]-3-oxopyrrolidine
Pyrrolidin-3-one, N-CBZ protected
1-Z-3-Pyrrolidinone
1-Benzyloxycarbonyl-3-pyrrolidinone
3-Oxo-pyrrolidine-1-carboxylic acid benzyl ester
3-Oxopyrrolidine-1-carboxylic acid benzyl ester
N-Benzyloxycarbonyl-3-pyrrolidinone
1-Z-3-Pyrrolidinone
1-Carbobenzyloxy-3-pyrrolidinone
1-Cbz-3-pyrrolidinone
3-Oxo-1-pyrrolidinecarboxylic acid, phenylmethyl ester
1-Cbz-3-吡咯烷酮
3-氧代-1-吡咯烷羧酸,苯基甲基酯
3-氧代吡咯烷-1-羧酸苄酯
N-苄氧羰基-3-吡咯烷酮
N-Cbz-3-吡咯烷酮
CAS Number
130312-02-6
EC Number
200-838-9
MDL Number
MFCD03001711
PubChem SID
24884510
162029036
PubChem CID
561203

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.092588  H Acceptors
H Donor LogD (pH = 5.5) 1.5067786 
LogD (pH = 7.4) 1.5067786  Log P 1.5067786 
Molar Refractivity 58.2715 cm3 Polarizability 22.634409 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>230 °F expand Show data source
Density
1.1897 g/mL at 25 °C expand Show data source
1.897 expand Show data source
Refractive Index
1.5410 expand Show data source
n20/D 1.5410 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
40 expand Show data source
Safety Statements
23-24/25-36/37 expand Show data source
26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H351 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501 expand Show data source
P281 expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
96% expand Show data source
98% expand Show data source
Impurities
(4% DCM) expand Show data source
4% DCM detected in first lot expand Show data source
Empirical Formula (Hill Notation)
C12H13NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 661201 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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