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162960-26-1 molecular structure
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1-(pyridin-2-yl)cyclopropane-1-carboxylic acid

ChemBase ID: 289255
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
O=C(C1(c2ncccc2)CC1)O
Canonical SMILES:
OC(=O)C1(CC1)c1ccccn1
InChI:
InChI=1S/C9H9NO2/c11-8(12)9(4-5-9)7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,11,12)
InChIKey:
DHOWKIWZOCQDDV-UHFFFAOYSA-N

Cite this record

CBID:289255 http://www.chembase.cn/molecule-289255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-2-yl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(pyridin-2-yl)cyclopropane-1-carboxylic acid
Synonyms
1-(Pyridin-2-yl)cyclopropanecarboxylic acid
CAS Number
162960-26-1
PubChem SID
180674786
PubChem CID
18975691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18975691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3214219  H Acceptors
H Donor LogD (pH = 5.5) -0.35866162 
LogD (pH = 7.4) -1.8657155  Log P 0.5072054 
Molar Refractivity 42.11 cm3 Polarizability 16.591597 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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