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122955-42-4 molecular structure
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10,10-bis(pyridin-4-ylmethyl)-9,10-dihydroanthracen-9-one

ChemBase ID: 154548
Molecular Formular: C26H20N2O
Molecular Mass: 376.4498
Monoisotopic Mass: 376.15756327
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)c1ccccc1C2(Cc1ccncc1)Cc1ccncc1
Canonical SMILES:
O=C1c2ccccc2C(c2c1cccc2)(Cc1ccncc1)Cc1ccncc1
InChI:
InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2
InChIKey:
KHJFBUUFMUBONL-UHFFFAOYSA-N

Cite this record

CBID:154548 http://www.chembase.cn/molecule-154548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10,10-bis(pyridin-4-ylmethyl)-9,10-dihydroanthracen-9-one
IUPAC Traditional name
10,10-bis(pyridin-4-ylmethyl)anthracen-9-one
Synonyms
10,10-bis(4-pyridinylmethyl)-9(10H)-anthracenone
XE-991
CAS Number
122955-42-4
MDL Number
MFCD05662331
PubChem SID
162248686
PubChem CID
656732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
X2254 external link Add to cart Please log in.
Data Source Data ID
PubChem 656732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3642325  LogD (pH = 7.4) 4.850447 
Log P 4.859614  Molar Refractivity 124.909 cm3
Polarizability 43.9771 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
Apperance
white to beige expand Show data source
RTECS
CB1530000 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C26H20N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - X2254 external link
Biochem/physiol Actions
XE-991 is a KCNQ channel blocker; which is more potent than linopiridine (Cat. No. L-134).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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