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1141-06-6 molecular structure
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2-hydroxy-1,2-bis(pyridin-2-yl)ethan-1-one

ChemBase ID: 111157
Molecular Formular: C12H10N2O2
Molecular Mass: 214.22
Monoisotopic Mass: 214.07422757
SMILES and InChIs

SMILES:
OC(C(=O)c1ccccn1)c1ccccn1
Canonical SMILES:
OC(C(=O)c1ccccn1)c1ccccn1
InChI:
InChI=1S/C12H10N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11,15H
InChIKey:
ZKBDAJDDDOIASC-UHFFFAOYSA-N

Cite this record

CBID:111157 http://www.chembase.cn/molecule-111157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-1,2-bis(pyridin-2-yl)ethan-1-one
IUPAC Traditional name
2-hydroxy-1,2-bis(pyridin-2-yl)ethanone
Synonyms
α-Pyridoin
α-PYRIDOIN
吡咯酮
CAS Number
1141-06-6
EC Number
214-526-5
MDL Number
MFCD00010691
PubChem SID
162096563
24898777
PubChem CID
95624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 95624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.042074  H Acceptors
H Donor LogD (pH = 5.5) 0.9478009 
LogD (pH = 7.4) 0.98489946  Log P 0.98643047 
Molar Refractivity 57.4631 cm3 Polarizability 22.481903 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-160 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-37/39 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
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H10N2O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217981 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P65401 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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