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359436-89-8 molecular structure
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2,5-dioxopyrrolidin-1-yl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetate

ChemBase ID: 156314
Molecular Formular: C16H13NO7
Molecular Mass: 331.27692
Monoisotopic Mass: 331.06920176
SMILES and InChIs

SMILES:
COc1ccc2c(cc(=O)oc2c1)CC(=O)ON1C(=O)CCC1=O
Canonical SMILES:
COc1ccc2c(c1)oc(=O)cc2CC(=O)ON1C(=O)CCC1=O
InChI:
InChI=1S/C16H13NO7/c1-22-10-2-3-11-9(6-15(20)23-12(11)8-10)7-16(21)24-17-13(18)4-5-14(17)19/h2-3,6,8H,4-5,7H2,1H3
InChIKey:
XYBYCKCNAJSBQE-UHFFFAOYSA-N

Cite this record

CBID:156314 http://www.chembase.cn/molecule-156314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 2-(7-methoxy-2-oxochromen-4-yl)acetate
Synonyms
7-Methoxy-4-coumarinacetic acid N-succinimidyl ester
N-Succinimidyl 7-methoxy-4-coumarinylacetate
7-Methoxy-4-coumarinylacetic acid N-succinimidyl ester
1-[[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)acetyl]oxy]-2,5-Pyrrolidinedione
7-Methoxycoumarin-4-acetic Acid N-Succinimidyl Ester
CAS Number
359436-89-8
MDL Number
MFCD01863413
PubChem SID
162250452
24889319
PubChem CID
1268292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1268292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.708063  H Acceptors
H Donor LogD (pH = 5.5) 0.41899523 
LogD (pH = 7.4) 0.41899523  Log P 0.41899523 
Molar Refractivity 79.114 cm3 Polarizability 30.7529 Å3
Polar Surface Area 99.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
205-211°C (dec.) expand Show data source
Fluorescence
λex 324 nm; λem 394 nm in 0.1 M phosphate pH 7.0 expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture Sensitive 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥90% (coupling rate) expand Show data source
Grade
for fluorescence expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H13NO7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 92206 external link
Other Notes
Fluorescent marker for peptides1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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