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251292-24-7 molecular structure
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2-methylpropyl 3-oxo-3H-phenoxazin-7-yl carbonate

ChemBase ID: 155950
Molecular Formular: C17H15NO5
Molecular Mass: 313.3047
Monoisotopic Mass: 313.09502259
SMILES and InChIs

SMILES:
CC(C)COC(=O)Oc1ccc2c(c1)oc1cc(=O)ccc1n2
Canonical SMILES:
CC(COC(=O)Oc1ccc2c(c1)oc1c(n2)ccc(=O)c1)C
InChI:
InChI=1S/C17H15NO5/c1-10(2)9-21-17(20)22-12-4-6-14-16(8-12)23-15-7-11(19)3-5-13(15)18-14/h3-8,10H,9H2,1-2H3
InChIKey:
RVDFSVVDUVHHKE-UHFFFAOYSA-N

Cite this record

CBID:155950 http://www.chembase.cn/molecule-155950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropyl 3-oxo-3H-phenoxazin-7-yl carbonate
IUPAC Traditional name
2-methylpropyl 7-oxophenoxazin-3-yl carbonate
Synonyms
O7-(Isobutyloxycarbonyl)resorufin
7-(Isobutoxycarbonyloxy)-3H-phenoxazin-3-one
CAS Number
251292-24-7
MDL Number
MFCD03791103
PubChem SID
162250088
24887511
PubChem CID
4126589

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
79972 external link Add to cart Please log in.
Data Source Data ID
PubChem 4126589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.54861  LogD (pH = 7.4) 3.54861 
Log P 3.54861  Molar Refractivity 86.4439 cm3
Polarizability 31.570238 Å3 Polar Surface Area 74.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 500 nm; λem ~593 nm in 0.1 M Tris pH 8.0 (after cleavage by 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
Purity
≥97.0% (HPLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C17H15NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 79972 external link
Other Notes
Fluorogenic indicator for cell viability, cell permeant, ~2-times higher sensitivity than calcein-AM; additionally, 80-90 nm more long-wave shift of spectra. Shows esterase activity1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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