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72716-80-4 molecular structure
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2-hydroxy-5,6-dimethylpyridine-3-carbonitrile

ChemBase ID: 170193
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
c1(c(nc(c(c1)C#N)O)C)C
Canonical SMILES:
N#Cc1cc(C)c(nc1O)C
InChI:
InChI=1S/C8H8N2O/c1-5-3-7(4-9)8(11)10-6(5)2/h3H,1-2H3,(H,10,11)
InChIKey:
BUGNNHLZTBPABI-UHFFFAOYSA-N

Cite this record

CBID:170193 http://www.chembase.cn/molecule-170193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-5,6-dimethylpyridine-3-carbonitrile
IUPAC Traditional name
2-hydroxy-5,6-dimethylpyridine-3-carbonitrile
Synonyms
1,2-Dihydro-5,6-dimethyl-2-oxo-3-pyridinecarbonitrile
2-Hydroxy-3-cyano-5,6-dimethylpyridine
3-Cyano-5,6-dimethylpyridin-2-ol
3-Cyano-5,6-dimethylpyrid-2-one
2-Hydroxy-5,6-dimethyl-3-pyridinecarbonitrile
CAS Number
72716-80-4
PubChem SID
164226103
PubChem CID
590532

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H825240 external link Add to cart
PubChem 590532 external link
Data Source Data ID Price
TRC
H825240 external link Add to cart Please log in.
Data Source Data ID
PubChem 590532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.535385  H Acceptors
H Donor LogD (pH = 5.5) 1.5473479 
LogD (pH = 7.4) 1.5470395  Log P 1.5473534 
Molar Refractivity 41.5498 cm3 Polarizability 15.406645 Å3
Polar Surface Area 56.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetic Acid expand Show data source
DMSO expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H825240 external link
An intermediate in the preparation of HIV-1 specific reverse transcriptase inhibitors, antiallergic agents, and Omeprazole metabolites.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Renberg, L., et al.: Drug Metab. Disposition, 17, 69 (1989)
  • • Benjahad, A., et al.: J. Med. Chem., 48, 1948 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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