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610791-39-4 molecular structure
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1-(pyridin-3-yl)cyclopropane-1-carboxylic acid

ChemBase ID: 289310
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
OC(=O)C1(CC1)c1cccnc1
Canonical SMILES:
OC(=O)C1(CC1)c1cccnc1
InChI:
InChI=1S/C9H9NO2/c11-8(12)9(3-4-9)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,11,12)
InChIKey:
HYEMICHUSHXQTM-UHFFFAOYSA-N

Cite this record

CBID:289310 http://www.chembase.cn/molecule-289310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-yl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(pyridin-3-yl)cyclopropane-1-carboxylic acid
Synonyms
1-(Pyridin-3-yl)cyclopropanecarboxylic acid
CAS Number
610791-39-4
PubChem SID
180674841
PubChem CID
18408959

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18408959 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6120167  H Acceptors
H Donor LogD (pH = 5.5) -0.5614839 
LogD (pH = 7.4) -2.128997  Log P 0.055566873 
Molar Refractivity 42.482 cm3 Polarizability 16.590742 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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