Home > Compound List > Compound details
1268444-68-3 molecular structure
click picture or here to close

1-(pyridin-3-yl)cyclopropane-1-carboxylic acid hydrobromide

ChemBase ID: 292325
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

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

Cite this record

CBID:292325 http://www.chembase.cn/molecule-292325.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-yl)cyclopropane-1-carboxylic acid hydrobromide
IUPAC Traditional name
1-(pyridin-3-yl)cyclopropane-1-carboxylic acid hydrobromide
Synonyms
1-(Pyridin-3-yl)cyclopropanecarboxylic acid hydrobromide
CAS Number
1268444-68-3
PubChem SID
180677856
PubChem CID
70701083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241114 Please log in.
Data Source Data ID
PubChem 70701083 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

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