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13104-56-8 molecular structure
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4-(4-methoxyphenyl)-2,6-bis(pyridin-2-yl)pyridine

ChemBase ID: 296051
Molecular Formular: C22H17N3O
Molecular Mass: 339.38988
Monoisotopic Mass: 339.13716218
SMILES and InChIs

SMILES:
COc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
Canonical SMILES:
COc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
InChI:
InChI=1S/C22H17N3O/c1-26-18-10-8-16(9-11-18)17-14-21(19-6-2-4-12-23-19)25-22(15-17)20-7-3-5-13-24-20/h2-15H,1H3
InChIKey:
QAEWAYWLMREGRA-UHFFFAOYSA-N

Cite this record

CBID:296051 http://www.chembase.cn/molecule-296051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxyphenyl)-2,6-bis(pyridin-2-yl)pyridine
IUPAC Traditional name
4-(4-methoxyphenyl)-2,6-bis(pyridin-2-yl)pyridine
Synonyms
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
4'-(4-甲氧基苯基)-2,2':6',2''-三吡啶
CAS Number
13104-56-8
MDL Number
MFCD06796987
PubChem SID
180681582
PubChem CID
630929

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 630929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6453476  LogD (pH = 7.4) 4.647606 
Log P 4.6476345  Molar Refractivity 99.9711 cm3
Polarizability 43.265186 Å3 Polar Surface Area 47.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-163°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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