(-)-Epibatidine
Basic information
- CAS
152378-30-8- Standard SMILES
Clc1ccc([C@@H]2C[C@@H]3CC[C@H]2N3)cn1- InChIKey
NLPRAJRHRHZCQQ-LPEHRKFASA-N- Molecular formula
- C11H13ClN2
- Average molar mass
- 208.69 g/mol
- Monoisotopic mass
- 208.0767261
Overview
See also: (-)-Epibatidine-L-tartrate (annotation moved to); Epibatidine (annotation moved to).
Names & identifiers
- Preferred name
- (-)-Epibatidine
- IUPAC
- (1R,2S,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
- English name
- (-)-epibatidine-l-tartrate
- Molecular formula
- C11H13ClN2
- Molecular weight
- 208.69
Names & synonyms
(-)-Epibatidine(1S,2S,4R)-EpibatidineCMI 477(1S-exo)-2-(6-Chloro-3-pyridinyl)-7-azabicyclo(2.2.1)heptane7-Azabicyclo(2.2.1)heptane, 2-(6-chloro-3-pyridinyl)-, (1S-exo)-152378-30-8(2S)-2-(6-Chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane dihydrochloride(-)-Epibatidine dihydrochloride7-Azabicyclo[2.2.1]heptane, 2-(6-chloro-3-pyridinyl)-, (1S,2S,4R)-
Database identifiers
- CAS
152378-30-8- PubChem CID
- 6544477
- ChEMBL
CHEMBL298826- Nikkaji
- J941.341C
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 24.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Melting point
- 61 · 61-62 °C
- Boiling point
- 336.7 · 336.7±32.0 °C(Predicted)
- Density
- 1.223 · 1.223±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 10.07 · 10.07±0.40(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300-H310
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501
- Hazard Codes
- T+
- Risk Statements
- 27 · 27/28
- Safety Statements
- 28 · 28-36/37-45
- RIDADR
- 2811 · UN 2811 6.1/PG 1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN 2811 6.1/PG 1
- risk_code
- 27/28
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+
- safety_code
- 28-36/37-45
- Hazard statements
- H300-H310
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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