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30152-05-7 molecular structure
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1-(3-hydroxypyridin-4-yl)ethan-1-one

ChemBase ID: 289271
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
CC(=O)c1c(O)cncc1
Canonical SMILES:
CC(=O)c1ccncc1O
InChI:
InChI=1S/C7H7NO2/c1-5(9)6-2-3-8-4-7(6)10/h2-4,10H,1H3
InChIKey:
REYSBWKWFPSDDR-UHFFFAOYSA-N

Cite this record

CBID:289271 http://www.chembase.cn/molecule-289271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-hydroxypyridin-4-yl)ethan-1-one
IUPAC Traditional name
1-(3-hydroxypyridin-4-yl)ethanone
Synonyms
1-(3-Hydroxypyridin-4-yl)ethanone
CAS Number
30152-05-7
MDL Number
MFCD18256467
PubChem SID
180674802
PubChem CID
12803989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD218273 Please log in.
Data Source Data ID
PubChem 12803989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.349645  H Acceptors
H Donor LogD (pH = 5.5) 0.65574735 
LogD (pH = 7.4) 0.65472394  Log P 0.6596556 
Molar Refractivity 36.2848 cm3 Polarizability 13.791164 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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