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1060811-46-2 molecular structure
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1-(2-bromopyridin-3-yl)cyclopropane-1-carboxylic acid

ChemBase ID: 814868
Molecular Formular: C9H8BrNO2
Molecular Mass: 242.06932
Monoisotopic Mass: 240.9738405
SMILES and InChIs

SMILES:
C1(CC1)(C(=O)O)c1c(nccc1)Br
Canonical SMILES:
OC(=O)C1(CC1)c1cccnc1Br
InChI:
InChI=1S/C9H8BrNO2/c10-7-6(2-1-5-11-7)9(3-4-9)8(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey:
PAOGJHITKISNEL-UHFFFAOYSA-N

Cite this record

CBID:814868 http://www.chembase.cn/molecule-814868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromopyridin-3-yl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(2-bromopyridin-3-yl)cyclopropane-1-carboxylic acid
Synonyms
1-(2-bromopyridin-3-yl)cyclopropanecarboxylic acid
CAS Number
1060811-46-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37101 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7103124  H Acceptors
H Donor LogD (pH = 5.5) -0.76255524 
LogD (pH = 7.4) -1.5010333  Log P 1.8248007 
Molar Refractivity 50.947 cm3 Polarizability 19.58312 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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