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97970-92-8 molecular structure
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bis([(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]phosphonic acid); pyridine

ChemBase ID: 156822
Molecular Formular: C35H27NO12P2
Molecular Mass: 715.535902
Monoisotopic Mass: 715.10084857
SMILES and InChIs

SMILES:
c1ccc(cc1)c1cc2ccc(cc2oc1=O)OP(=O)(O)O.c1ccc(cc1)c1cc2ccc(cc2oc1=O)OP(=O)(O)O.c1ccncc1
Canonical SMILES:
c1cccnc1.O=c1oc2cc(ccc2cc1c1ccccc1)OP(=O)(O)O.O=c1oc2cc(ccc2cc1c1ccccc1)OP(=O)(O)O
InChI:
InChI=1S/2C15H11O6P.C5H5N/c2*16-15-13(10-4-2-1-3-5-10)8-11-6-7-12(9-14(11)20-15)21-22(17,18)19;1-2-4-6-5-3-1/h2*1-9H,(H2,17,18,19);1-5H
InChIKey:
PRJCZHGQHXDISL-UHFFFAOYSA-N

Cite this record

CBID:156822 http://www.chembase.cn/molecule-156822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis([(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]phosphonic acid); pyridine
IUPAC Traditional name
bis((2-oxo-3-phenylchromen-7-yl)oxyphosphonic acid); pyridine
Synonyms
3-Phenyl-7-coumarinyl phosphate hemipyridine salt
3-Phenylumbelliferyl phosphate hemipyridine salt
CAS Number
97970-92-8
MDL Number
MFCD01863107
Beilstein Number
6038103
PubChem SID
162250959
24887437
PubChem CID
16218552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
79281 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7821094  H Acceptors
H Donor LogD (pH = 5.5) 0.11270944 
LogD (pH = 7.4) -0.61946756  Log P 2.494017 
Molar Refractivity 78.8545 cm3 Polarizability 30.274828 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
methanol: soluble expand Show data source
Melting Point
170 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥85% (HPLC) expand Show data source
Grade
for fluorescence expand Show data source
Suitability
in accordance for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C15H11O6P · 0.5C5H5N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 79281 external link
Other Notes
Chromogenic and fluorogenic substrate for alkaline phosphatase1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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