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78818-15-2 molecular structure
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benzyl 3-oxopiperazine-1-carboxylate

ChemBase ID: 40176
Molecular Formular: C12H14N2O3
Molecular Mass: 234.25116
Monoisotopic Mass: 234.10044232
SMILES and InChIs

SMILES:
N1(C(=O)OCc2ccccc2)CC(=O)NCC1
Canonical SMILES:
O=C1NCCN(C1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
InChIKey:
BAHFPJFBMJTOPU-UHFFFAOYSA-N

Cite this record

CBID:40176 http://www.chembase.cn/molecule-40176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 3-oxopiperazine-1-carboxylate
IUPAC Traditional name
benzyl 3-oxopiperazine-1-carboxylate
Synonyms
Benzyl 3-oxotetrahydro-1(2H)-pyrazinecarboxylate
benzyl 3-oxopiperazine-1-carboxylate
1-Z-3-oxopiperazine
4-Benzyloxycarbonyl-2-piperazinone
4-Benzyloxycarbonylpiperazin-2-one
3-Oxopiperazine-1-carboxylic acid benzyl ester
4-Benzyloxycarbonyl-2-piperazinone
1-Z-3-oxopiperazine
Benzyl 3-oxopiperazine-1-carboxylate
4-[(Benzyloxy)carbonyl]piperazin-2-one
Piperazin-2-one, N4-CBZ protected
4-苄氧羰基-2-哌嗪酮
3-氧代哌嗪-1-羧酸苄酯
4-苄氧羰基-2-哌嗪酮
1-Z-3-氧代哌嗪
CAS Number
78818-15-2
MDL Number
MFCD00173924
PubChem SID
162044939
24884930
PubChem CID
736777

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.984802  H Acceptors
H Donor LogD (pH = 5.5) 0.48401988 
LogD (pH = 7.4) 0.4840198  Log P 0.48401988 
Molar Refractivity 61.33 cm3 Polarizability 23.785612 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107 - 110 °C expand Show data source
107-110°C expand Show data source
118-122 °C expand Show data source
118-122°C expand Show data source
120-122°C expand Show data source
138 - 140°C expand Show data source
Hydrophobicity(logP)
2.001 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C12H14N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 667641 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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