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89972-77-0 molecular structure
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4-(4-methylphenyl)-2,6-bis(pyridin-2-yl)pyridine

ChemBase ID: 149214
Molecular Formular: C22H17N3
Molecular Mass: 323.39048
Monoisotopic Mass: 323.14224756
SMILES and InChIs

SMILES:
Cc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
Canonical SMILES:
Cc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
InChI:
InChI=1S/C22H17N3/c1-16-8-10-17(11-9-16)18-14-21(19-6-2-4-12-23-19)25-22(15-18)20-7-3-5-13-24-20/h2-15H,1H3
InChIKey:
IDJYBUVHZHLIIT-UHFFFAOYSA-N

Cite this record

CBID:149214 http://www.chembase.cn/molecule-149214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylphenyl)-2,6-bis(pyridin-2-yl)pyridine
IUPAC Traditional name
4-(4-methylphenyl)-2,6-bis(pyridin-2-yl)pyridine
Synonyms
4'-(p-Tolyl)-2,2':6',2''-terpyridine
4'-(4-Methylphenyl)-2,2':6',2''-terpyridine
4′-(4-Methylphenyl)-2,2′:6′,2′′-terpyridine
4'-(4-甲氧基苯基)-2,2':6',2''-三吡啶
4′-(4-甲基苯基)-2,2′:6′,2′′-三吡啶
CAS Number
89972-77-0
MDL Number
MFCD06796977
PubChem SID
162243382
24873051
PubChem CID
146114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 146114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.316442  LogD (pH = 7.4) 5.3186984 
Log P 5.3187275  Molar Refractivity 98.5491 cm3
Polarizability 42.610588 Å3 Polar Surface Area 38.67 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167-170 °C(lit.) expand Show data source
167-170°C expand Show data source
RTECS
YT8450000 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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C22H17N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 496375 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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