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128143-88-4 molecular structure
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2,6-bis(pyridin-2-yl)-1,4-dihydropyridin-4-one

ChemBase ID: 150436
Molecular Formular: C15H11N3O
Molecular Mass: 249.26734
Monoisotopic Mass: 249.09021199
SMILES and InChIs

SMILES:
c1ccnc(c1)c1cc(=O)cc([nH]1)c1ccccn1
Canonical SMILES:
O=c1cc([nH]c(c1)c1ccccn1)c1ccccn1
InChI:
InChI=1S/C15H11N3O/c19-11-9-14(12-5-1-3-7-16-12)18-15(10-11)13-6-2-4-8-17-13/h1-10H,(H,18,19)
InChIKey:
HRORSVNZQWCZTD-UHFFFAOYSA-N

Cite this record

CBID:150436 http://www.chembase.cn/molecule-150436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-bis(pyridin-2-yl)-1,4-dihydropyridin-4-one
IUPAC Traditional name
2,6-bis(pyridin-2-yl)-1H-pyridin-4-one
Synonyms
2,6-Bis(2-pyridyl)-4(1H)-pyridone
2,6-双(2-吡啶基)-4(1H)-吡啶酮
CAS Number
128143-88-4
MDL Number
MFCD01321386
PubChem SID
24871886
162244597
PubChem CID
619353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
483370 external link Add to cart Please log in.
Data Source Data ID
PubChem 619353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.108871  H Acceptors
H Donor LogD (pH = 5.5) 1.176613 
LogD (pH = 7.4) 1.1285242  Log P 1.2059165 
Molar Refractivity 73.9248 cm3 Polarizability 27.476326 Å3
Polar Surface Area 54.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168-170 °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
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C15H11N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 483370 external link
Packaging
1 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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