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102879-51-6 molecular structure
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4-(pyridin-2-yl)butanoic acid

ChemBase ID: 19246
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(=O)(O)CCCc1ncccc1
Canonical SMILES:
OC(=O)CCCc1ccccn1
InChI:
InChI=1S/C9H11NO2/c11-9(12)6-3-5-8-4-1-2-7-10-8/h1-2,4,7H,3,5-6H2,(H,11,12)
InChIKey:
HUWVYTTVLDALOP-UHFFFAOYSA-N

Cite this record

CBID:19246 http://www.chembase.cn/molecule-19246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyridin-2-yl)butanoic acid
IUPAC Traditional name
4-(pyridin-2-yl)butanoic acid
Synonyms
4-(Pyridin-2-yl)butanoic acid
4-Pyridin-2-yl-butyric acid
CAS Number
102879-51-6
MDL Number
MFCD00234552
PubChem SID
160982553
PubChem CID
13737171

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13737171 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9980962  H Acceptors
H Donor LogD (pH = 5.5) -0.25106305 
LogD (pH = 7.4) -1.9074416  Log P 0.31093284 
Molar Refractivity 43.9869 cm3 Polarizability 17.312498 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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