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52600-53-0 molecular structure
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5-acetyl-2-hydroxy-6-methylpyridine-3-carbonitrile

ChemBase ID: 39739
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
c1(c(nc(c(c1)C#N)O)C)C(=O)C
Canonical SMILES:
N#Cc1cc(C(=O)C)c(nc1O)C
InChI:
InChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
InChIKey:
BPHCKZKXAHIRPD-UHFFFAOYSA-N

Cite this record

CBID:39739 http://www.chembase.cn/molecule-39739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetyl-2-hydroxy-6-methylpyridine-3-carbonitrile
IUPAC Traditional name
5-acetyl-2-hydroxy-6-methylpyridine-3-carbonitrile
Synonyms
5-Acetyl-2-hydroxy-6-methylnicotinonitrile
CAS Number
52600-53-0
MDL Number
MFCD00084860
PubChem SID
161003046
PubChem CID
2765476

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2765476 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.527789  H Acceptors
H Donor LogD (pH = 5.5) 0.5911785 
LogD (pH = 7.4) 0.5608647  Log P 0.5915795 
Molar Refractivity 46.9114 cm3 Polarizability 17.407036 Å3
Polar Surface Area 73.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
233 - 235 °C expand Show data source
233-235°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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