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15585-42-9 molecular structure
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3-oxo-3H-phenoxazin-7-yl butanoate

ChemBase ID: 156020
Molecular Formular: C16H13NO4
Molecular Mass: 283.27872
Monoisotopic Mass: 283.0844579
SMILES and InChIs

SMILES:
CCCC(=O)Oc1ccc2c(c1)oc1cc(=O)ccc1n2
Canonical SMILES:
CCCC(=O)Oc1cc2oc3cc(=O)ccc3nc2cc1
InChI:
InChI=1S/C16H13NO4/c1-2-3-16(19)20-11-5-7-13-15(9-11)21-14-8-10(18)4-6-12(14)17-13/h4-9H,2-3H2,1H3
InChIKey:
RGJTZDRUTUWWTD-UHFFFAOYSA-N

Cite this record

CBID:156020 http://www.chembase.cn/molecule-156020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-3H-phenoxazin-7-yl butanoate
IUPAC Traditional name
7-oxophenoxazin-3-yl butanoate
Synonyms
Resorufin butyrate
CAS Number
15585-42-9
MDL Number
MFCD00037660
Beilstein Number
1140868
PubChem SID
24888123
162250158
PubChem CID
5007916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
83637 external link Add to cart Please log in.
Data Source Data ID
PubChem 5007916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.83012  LogD (pH = 7.4) 2.83012 
Log P 2.8301203  Molar Refractivity 80.304 cm3
Polarizability 29.017666 Å3 Polar Surface Area 64.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
alcohols: soluble expand Show data source
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
Melting Point
136-138 °C(lit.) expand Show data source
Fluorescence
λex 500 nm; λem 593 nm in 0.1 M phosphate pH 8.0 (lipase) expand Show data source
λex 540 nm; λem 590 nm in DMSO 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
≥95% (TLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C16H13NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 83637 external link
Application
suitable as fluorogenic substrate for lipases, choline esterases

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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