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81017-23-4 molecular structure
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7-(acetyloxy)-2-oxo-2H-chromene-3-carboxylic acid

ChemBase ID: 156751
Molecular Formular: C12H8O6
Molecular Mass: 248.18832
Monoisotopic Mass: 248.03208798
SMILES and InChIs

SMILES:
CC(=O)Oc1ccc2cc(c(=O)oc2c1)C(=O)O
Canonical SMILES:
CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)C(=O)O
InChI:
InChI=1S/C12H8O6/c1-6(13)17-8-3-2-7-4-9(11(14)15)12(16)18-10(7)5-8/h2-5H,1H3,(H,14,15)
InChIKey:
JPSXXVSPZSKYBA-UHFFFAOYSA-N

Cite this record

CBID:156751 http://www.chembase.cn/molecule-156751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(acetyloxy)-2-oxo-2H-chromene-3-carboxylic acid
IUPAC Traditional name
7-(acetyloxy)-2-oxochromene-3-carboxylic acid
Synonyms
2H-1-Benzopyran-3-carboxylic acid
3-Carboxyumbelliferyl acetate
7-Acetoxycoumarin-3-carboxylic acid
CAS Number
81017-23-4
MDL Number
MFCD00037371
Beilstein Number
241040
PubChem SID
162250888
PubChem CID
688599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
00835 external link Add to cart Please log in.
Data Source Data ID
PubChem 688599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6758358  H Acceptors
H Donor LogD (pH = 5.5) -1.768819 
LogD (pH = 7.4) -2.524723  Log P 0.97786367 
Molar Refractivity 58.7553 cm3 Polarizability 22.62125 Å3
Polar Surface Area 89.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
dioxane: soluble expand Show data source
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
ethanol: soluble expand Show data source
Melting Point
208 °C(lit.) expand Show data source
Fluorescence
λex 332 nm; λem 447 nm in 0.1 M potassium phosphate pH 8.0 (after enzyme digest) expand Show data source
MSDS Link
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
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C12H8O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 00835 external link
Application
suitable as fluorogenic substrate for acetylcholine esterase
7-Acetoxycoumarin-3-carboxylic acid is a fluorogenic substrate to measure catalytic actvity of peptide dendrimers (speicifically, esterolytic activity)1.
Other Notes
Fluorogenic substrate for carbonic anhydrase2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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