Home > Compound List > Compound details
1196157-53-5 molecular structure
click picture or here to close

1-(4-hydroxypyridin-2-yl)ethan-1-one

ChemBase ID: 814240
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
C(=O)(C)c1nccc(c1)O
Canonical SMILES:
CC(=O)c1cc(O)ccn1
InChI:
InChI=1S/C7H7NO2/c1-5(9)7-4-6(10)2-3-8-7/h2-4H,1H3,(H,8,10)
InChIKey:
HEVPULHXFLAWOB-UHFFFAOYSA-N

Cite this record

CBID:814240 http://www.chembase.cn/molecule-814240.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hydroxypyridin-2-yl)ethan-1-one
IUPAC Traditional name
1-(4-hydroxypyridin-2-yl)ethanone
Synonyms
1-(4-hydroxypyridin-2-yl)ethanone
CAS Number
1196157-53-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36395 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36395 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.557465  H Acceptors
H Donor LogD (pH = 5.5) 0.39534485 
LogD (pH = 7.4) 0.3925492  Log P 0.3955059 
Molar Refractivity 35.9128 cm3 Polarizability 13.791008 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle