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854267-90-6 molecular structure
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1-(6-chloropyridin-3-yl)cyclopropane-1-carboxylic acid

ChemBase ID: 814884
Molecular Formular: C9H8ClNO2
Molecular Mass: 197.61832
Monoisotopic Mass: 197.02435618
SMILES and InChIs

SMILES:
C1(CC1)(C(=O)O)c1cnc(cc1)Cl
Canonical SMILES:
Clc1ccc(cn1)C1(CC1)C(=O)O
InChI:
InChI=1S/C9H8ClNO2/c10-7-2-1-6(5-11-7)9(3-4-9)8(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey:
ZJNKQXKFPFVZIU-UHFFFAOYSA-N

Cite this record

CBID:814884 http://www.chembase.cn/molecule-814884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-chloropyridin-3-yl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(6-chloropyridin-3-yl)cyclopropane-1-carboxylic acid
Synonyms
1-(6-chloropyridin-3-yl)cyclopropanecarboxylic acid
CAS Number
854267-90-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37119 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37119 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2970815  H Acceptors
H Donor LogD (pH = 5.5) -0.3384753 
LogD (pH = 7.4) -1.5751438  Log P 1.8528183 
Molar Refractivity 48.3481 cm3 Polarizability 18.576605 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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