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140111-52-0 molecular structure
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2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

ChemBase ID: 105363
Molecular Formular: C11H13ClN2
Molecular Mass: 208.68732
Monoisotopic Mass: 208.07672611
SMILES and InChIs

SMILES:
Clc1ncc(cc1)C1CC2CCC1N2
Canonical SMILES:
Clc1ccc(cn1)C1CC2NC1CC2
InChI:
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
InChIKey:
NLPRAJRHRHZCQQ-UHFFFAOYSA-N

Cite this record

CBID:105363 http://www.chembase.cn/molecule-105363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane
IUPAC Traditional name
epibatidine
Synonyms
Epibatidine
(±)-EPIBATIDINE
CAS Number
140111-52-0
PubChem SID
162092382
PubChem CID
1204
11031065
CHEMBL
298826
Chemspider ID
10399316
DrugBank ID
DB07720
KEGG ID
C11690
Wikipedia Title
Epibatidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02159918 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3915857  LogD (pH = 7.4) -1.0436354 
Log P 1.8435768  Molar Refractivity 57.3916 cm3
Polarizability 22.39249 Å3 Polar Surface Area 24.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Store Under Nitrogen, Protect from light expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:23/24/25 expand Show data source
Safety Statements
S:22-35-45-36/37/39 expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 02159918 external link
Synthetic Purity: 99% Most potent agonist to the nicotinic acetylcholine receptor known. The natural (+) isomer is 2 fold more potent than the (-) anantiomer with respect to analgesic activity in mice. Both enantiomers bind with high affinity (Ki=0.045 and 0.3058 nM respectively) to rat brain membrane nicotinic receptors.

REFERENCES

REFERENCES

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  • • Spande, T.F., et al., J. Am. Chem. Soc., 114: 3475 (1992).
  • • Qian, C., et al., Eur. J. Pharmacol., 250: R13 (1993).
  • • Badio, B. and Daly, J.W., Mol. Pharmacol., 45: 563 (1994).
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PATENTS

PATENTS

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INTERNET

INTERNET

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