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501-81-5 molecular structure
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2-(pyridin-3-yl)acetic acid

ChemBase ID: 67448
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
c1c(cccn1)CC(=O)O
Canonical SMILES:
OC(=O)Cc1cccnc1
InChI:
InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
InChIKey:
WGNUNYPERJMVRM-UHFFFAOYSA-N

Cite this record

CBID:67448 http://www.chembase.cn/molecule-67448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-3-yl)acetic acid
IUPAC Traditional name
3-pyridylacetic acid
Synonyms
3-Pyridineacetic acid
3-(Carboxymethyl)pyridine
(Pyridin-3-yl)acetic acid 98%
3-Pyridineacetic acid HCl
3-PYRIDYLACETIC ACID HYDROCHLORIDE
2-(pyridin-3-yl)acetic acid
CAS Number
501-81-5
6419-36-9
EC Number
229-148-6
MDL Number
MFCD00066302
PubChem SID
162033183
PubChem CID
108

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6136642  H Acceptors
H Donor LogD (pH = 5.5) -1.1818379 
LogD (pH = 7.4) -2.749379  Log P -0.59330404 
Molar Refractivity 35.2087 cm3 Polarizability 13.643388 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)
Melting Point
144 - 146°C expand Show data source
144-146°C expand Show data source
161-163°C expand Show data source
Hydrophobicity(logP)
-0.083 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>98% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02193559 external link
Hydrochloride
Purity: >98%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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