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154603-21-1 molecular structure
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4-hydroxy-1-(pyridin-3-yl)(4,4-2H2)butan-1-one

ChemBase ID: 171244
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
c1cncc(c1)C(=O)CCCO
Canonical SMILES:
OCCCC(=O)c1cccnc1
InChI:
InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2
InChIKey:
KTXUGZHJVRHQGP-UHFFFAOYSA-N

Cite this record

CBID:171244 http://www.chembase.cn/molecule-171244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-1-(pyridin-3-yl)(4,4-2H2)butan-1-one
IUPAC Traditional name
4-hydroxy-1-(pyridin-3-yl)(4,4-2H2)butan-1-one
Synonyms
HPB-4,4-d2
4-Hydroxy-1-(3-pyridyl)-1-butanone-4,4-d2
CAS Number
154603-21-1
PubChem SID
164227154
PubChem CID
45039509

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H953001 external link Add to cart
PubChem 45039509 external link
Data Source Data ID Price
TRC
H953001 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.050398  H Acceptors
H Donor LogD (pH = 5.5) 0.0138026 
LogD (pH = 7.4) 0.021546947  Log P 0.021646803 
Molar Refractivity 45.4605 cm3 Polarizability 17.472973 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
DMSO expand Show data source
Water expand Show data source
Apperance
Waxy Light Yellow to Pale Orange Solid expand Show data source
Melting Point
41-43°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Hygroscopic, Store Under Argon at -20°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H953001 external link
A tobacco-specific nitrosamine adduct and metabolite of NNK, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone.

REFERENCES

REFERENCES

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  • • Kutzer, C., et al.: J. Chromatog. Sci., 35, 1 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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