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15197-75-8 molecular structure
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3-(pyridin-2-yl)propanoic acid

ChemBase ID: 265348
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
C(=O)(CCc1ncccc1)O
Canonical SMILES:
OC(=O)CCc1ccccn1
InChI:
InChI=1S/C8H9NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-3,6H,4-5H2,(H,10,11)
InChIKey:
AZYKGQOIAGPVCK-UHFFFAOYSA-N

Cite this record

CBID:265348 http://www.chembase.cn/molecule-265348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyridin-2-yl)propanoic acid
IUPAC Traditional name
3-(pyridin-2-yl)propanoic acid
Synonyms
3-(pyridin-2-yl)propanoic acid
3-pyridin-2-ylpropanoic acid
CAS Number
15197-75-8
MDL Number
MFCD00995159
PubChem SID
164321258
PubChem CID
564292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 564292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.866809  H Acceptors
H Donor LogD (pH = 5.5) -0.82411236 
LogD (pH = 7.4) -2.4351432  Log P -0.19142321 
Molar Refractivity 39.3859 cm3 Polarizability 15.477421 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
134 - 136°C expand Show data source
Hydrophobicity(logP)
0.406 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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