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4515-23-5 molecular structure
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benzyl N-[(3S)-2,5-dioxooxolan-3-yl]carbamate

ChemBase ID: 150601
Molecular Formular: C12H11NO5
Molecular Mass: 249.21944
Monoisotopic Mass: 249.06372246
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)N[C@H]1CC(=O)OC1=O
Canonical SMILES:
O=C(N[C@H]1CC(=O)OC1=O)OCc1ccccc1
InChI:
InChI=1S/C12H11NO5/c14-10-6-9(11(15)18-10)13-12(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)/t9-/m0/s1
InChIKey:
OZPYEGOBGWQOSZ-VIFPVBQESA-N

Cite this record

CBID:150601 http://www.chembase.cn/molecule-150601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[(3S)-2,5-dioxooxolan-3-yl]carbamate
IUPAC Traditional name
benzyl N-[(3S)-2,5-dioxooxolan-3-yl]carbamate
Synonyms
N-Z-L-aspartic anhydride
N-Z-L-天冬氨酸酐
CAS Number
4515-23-5
EC Number
224-838-3
MDL Number
MFCD00136820
PubChem SID
24866524
162244762
PubChem CID
11128682

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
423726 external link Add to cart Please log in.
Data Source Data ID
PubChem 11128682 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.866566  H Acceptors
H Donor LogD (pH = 5.5) 1.0762596 
LogD (pH = 7.4) 1.0762583  Log P 1.0762596 
Molar Refractivity 59.0073 cm3 Polarizability 23.493599 Å3
Polar Surface Area 81.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123-124 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -25°, c = 1 in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C12H11NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423726 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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