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76014-83-0 molecular structure
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1-(pyridin-3-yl)butane-1,4-diol

ChemBase ID: 177179
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
c1cncc(c1)C(CCCO)O
Canonical SMILES:
OCCCC(c1cccnc1)O
InChI:
InChI=1S/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2
InChIKey:
RGJHRVMTLGLFPX-UHFFFAOYSA-N

Cite this record

CBID:177179 http://www.chembase.cn/molecule-177179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-yl)butane-1,4-diol
IUPAC Traditional name
1-(pyridin-3-yl)butane-1,4-diol
Synonyms
4-Hydroxy-4-(3-pyridyl)-butan-1-ol
4-Hydroxy-4-(3-pyridyl)-butanol
1-(3-Pyridyl)-1,4-butanediol
CAS Number
76014-83-0
PubChem SID
164233089
PubChem CID
156653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P992500 external link Add to cart
PubChem 156653 external link
Data Source Data ID Price
TRC
P992500 external link Add to cart Please log in.
Data Source Data ID
PubChem 156653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.219469  H Acceptors
H Donor LogD (pH = 5.5) -0.12217948 
LogD (pH = 7.4) -0.06557332  Log P -0.06478891 
Molar Refractivity 46.1895 cm3 Polarizability 18.030224 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Thick Yellow Oil expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P992500 external link
A metabloite of NNK (Cat. # M325750).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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