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13115-43-0 molecular structure
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2-(pyridin-2-yl)acetic acid

ChemBase ID: 288152
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
O=C(O)Cc1ncccc1
Canonical SMILES:
OC(=O)Cc1ccccn1
InChI:
InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)
InChIKey:
BPSNETAIJADFTO-UHFFFAOYSA-N

Cite this record

CBID:288152 http://www.chembase.cn/molecule-288152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-2-yl)acetic acid
IUPAC Traditional name
pyridin-2-ylacetic acid
Synonyms
2-(Pyridin-2-yl)acetic acid
CAS Number
13115-43-0
MDL Number
MFCD03412533
PubChem SID
180673683
PubChem CID
85318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD168217 Please log in.
Data Source Data ID
PubChem 85318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.346685  H Acceptors
H Donor LogD (pH = 5.5) -0.9895137 
LogD (pH = 7.4) -2.4912267  Log P -0.23663536 
Molar Refractivity 34.8367 cm3 Polarizability 13.644077 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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