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119171-73-2 molecular structure
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1-(3,7-dihydroxy-10H-phenoxazin-10-yl)ethan-1-one

ChemBase ID: 154453
Molecular Formular: C14H11NO4
Molecular Mass: 257.24144
Monoisotopic Mass: 257.06880784
SMILES and InChIs

SMILES:
CC(=O)N1c2ccc(cc2Oc2c1ccc(c2)O)O
Canonical SMILES:
CC(=O)N1c2ccc(cc2Oc2c1ccc(c2)O)O
InChI:
InChI=1S/C14H11NO4/c1-8(16)15-11-4-2-9(17)6-13(11)19-14-7-10(18)3-5-12(14)15/h2-7,17-18H,1H3
InChIKey:
PKYCWFICOKSIHZ-UHFFFAOYSA-N

Cite this record

CBID:154453 http://www.chembase.cn/molecule-154453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,7-dihydroxy-10H-phenoxazin-10-yl)ethan-1-one
IUPAC Traditional name
1-(3,7-dihydroxyphenoxazin-10-yl)ethanone
Synonyms
10-Acetyl-3,7-dihydroxyphenoxazine
Ampliflu™ Red
CAS Number
119171-73-2
MDL Number
MFCD00467861
PubChem SID
162248592
24889002
PubChem CID
167453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
90101 external link Add to cart Please log in.
Data Source Data ID
PubChem 167453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.61438  H Acceptors
H Donor LogD (pH = 5.5) 1.6525599 
LogD (pH = 7.4) 1.6269554  Log P 1.6528914 
Molar Refractivity 67.9591 cm3 Polarizability 26.019472 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 571 nm; λem 585 nm in DMSO expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves 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)
C14H11NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 90101 external link
General description
substrate for Peroxidase
Legal Information
Ampliflu is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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