Home > Compound List > Compound details
1060811-40-6 molecular structure
click picture or here to close

1-(6-bromopyridin-2-yl)cyclopropane-1-carboxylic acid

ChemBase ID: 814865
Molecular Formular: C9H8BrNO2
Molecular Mass: 242.06932
Monoisotopic Mass: 240.9738405
SMILES and InChIs

SMILES:
C1(CC1)(C(=O)O)c1nc(ccc1)Br
Canonical SMILES:
OC(=O)C1(CC1)c1cccc(n1)Br
InChI:
InChI=1S/C9H8BrNO2/c10-7-3-1-2-6(11-7)9(4-5-9)8(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey:
FOXBNSKSPDSXKE-UHFFFAOYSA-N

Cite this record

CBID:814865 http://www.chembase.cn/molecule-814865.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-bromopyridin-2-yl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(6-bromopyridin-2-yl)cyclopropane-1-carboxylic acid
Synonyms
1-(6-bromopyridin-2-yl)cyclopropanecarboxylic acid
CAS Number
1060811-40-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37098 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37098 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6880703  H Acceptors
H Donor LogD (pH = 5.5) -0.3577732 
LogD (pH = 7.4) -1.113851  Log P 2.3887212 
Molar Refractivity 50.575 cm3 Polarizability 19.583189 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle