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626-64-2 molecular structure
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1,4-dihydropyridin-4-one

ChemBase ID: 104868
Molecular Formular: C5H5NO
Molecular Mass: 95.0993
Monoisotopic Mass: 95.03711379
SMILES and InChIs

SMILES:
O=c1cc[nH]cc1
Canonical SMILES:
O=c1cc[nH]cc1
InChI:
InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
InChIKey:
GCNTZFIIOFTKIY-UHFFFAOYSA-N

Cite this record

CBID:104868 http://www.chembase.cn/molecule-104868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dihydropyridin-4-one
IUPAC Traditional name
4pyridone
Synonyms
4-Pyridinol
4-Pyridone
4-Hydroxypyridine
4-HYDROXYPYRIDINE
4-吡啶酚
4-吡啶酮
4-羟基吡啶
CAS Number
626-64-2
EC Number
210-958-3
MDL Number
MFCD00040458
Beilstein Number
105800
PubChem SID
24847422
162091807
24880144
PubChem CID
12290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.721579  H Acceptors
H Donor LogD (pH = 5.5) 0.2736608 
LogD (pH = 7.4) 0.27355447  Log P 0.27375165 
Molar Refractivity 27.6164 cm3 Polarizability 9.938665 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-151 °C(lit.) expand Show data source
Boiling Point
230-235 °C/12 mmHg(lit.) expand Show data source
RTECS
UU7701450 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
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
≥90% expand Show data source
≥95.0% (TLC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5NO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157496 external link
Purity: ≥90%
Brown powder
Sigma Aldrich - 120618 external link
Packaging
25, 100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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