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97004-78-9 molecular structure
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3-(1,3-benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl acetate

ChemBase ID: 158050
Molecular Formular: C18H11NO5
Molecular Mass: 321.28364
Monoisotopic Mass: 321.06372246
SMILES and InChIs

SMILES:
CC(=O)Oc1ccc2cc(c(=O)oc2c1)c1nc2ccccc2o1
Canonical SMILES:
CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)cccc2
InChI:
InChI=1S/C18H11NO5/c1-10(20)22-12-7-6-11-8-13(18(21)24-16(11)9-12)17-19-14-4-2-3-5-15(14)23-17/h2-9H,1H3
InChIKey:
QOLATYAXPIUNJO-UHFFFAOYSA-N

Cite this record

CBID:158050 http://www.chembase.cn/molecule-158050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,3-benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl acetate
IUPAC Traditional name
3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl acetate
Synonyms
7-Acetoxy-3-(2-benzoxazolyl)coumarin
3-(2-Benzoxazolyl)umbelliferyl acetate
CAS Number
97004-78-9
MDL Number
MFCD00711405
Beilstein Number
5985817
PubChem SID
24847844
162252186
PubChem CID
3335331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
12832 external link Add to cart Please log in.
Data Source Data ID
PubChem 3335331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 33.292873 Å3 Polar Surface Area 78.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.782873  LogD (pH = 7.4) 2.782873 
Log P 2.782873  Molar Refractivity 83.2754 cm3

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
Melting Point
203-205 °C(lit.) expand Show data source
Fluorescence
λex 410 nm; λem 468 nm in 50 mM Tris pH 8.0 (esterase) 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)
C18H11NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 12832 external link
Application
suitable as fluorogenic substrate for esterases
The reagent has absorption maxima in the UV range but weak blue fluorescence; however, enzymatic hydrolysis converts it into highly fluorescent anionic molecule1.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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