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53912-89-3

Basic Information
CAS No.: 53912-89-3
Name: (+)-Anabasinehydrochloride
Article Data: 3
Molecular Structure:
Molecular Structure of 53912-89-3 ((+)-Anabasinehydrochloride)
Formula: C10H14 N2 . Cl H
Molecular Weight: 198.695
Synonyms: Pyridine,3-(2-piperidinyl)-, monohydrochloride, (S)-; Pyridine, 3-(2S)-2-piperidinyl-,monohydrochloride (9CI); (S)-Anabasine hydrochloride; Anabasinemonohydrochloride
Density: 1.014g/cm3
Melting Point: 220-222 °C
Boiling Point: 271°Cat760mmHg
Flash Point: 93.3°C
Solubility: Soluble to 100 mM in water
Appearance: White to off-white solid.
Hazard Symbols: F,T
Risk Codes: 11-23/24/25-39/23/24/25
Safety: Poison by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and HCl.
PSA: 24.92000
LogP: 3.02700
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Chemistry

Molecular Formula: C10H15ClN2
Molar mass: 198.6925 g/mol
Flash Point: 93.3 °C
Boiling Point: 271 °C at 760 mmHg
Vapour Pressure: 0.00662 mmHg at 25°C
Product categories of (S)-3-(2-Piperidinyl)pyridine hydrochloride (CAS NO.53912-89-3): Acetylcholine receptor
Structure of (S)-3-(2-Piperidinyl)pyridine hydrochloride (CAS NO.53912-89-3):
          
H-Bond Donor: 2
H-Bond Acceptor: 2
IUPAC Name of (S)-3-(2-Piperidinyl)pyridine hydrochloride (CAS NO.53912-89-3): 3-[(2S)-piperidin-2-yl]pyridine hydrochloride
Canonical SMILES: C1CCNC(C1)C2=CN=CC=C2.Cl
Isomeric SMILES: C1CCN[C@@H](C1)C2=CN=CC=C2.Cl
InChI: InChI=1S/C10H14N2.ClH/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;/h3-4,6,8,10,12H,1-2,5,7H2;1H/t10-;/m0./s1 
InChIKey: VTMZQNZVYCJLGG-PPHPATTJSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 24200ug/kg (24.2mg/kg)   Drugs of the Future. Vol. 14, Pg. 407, 1989.
mouse LD50 intravenous 5180ug/kg (5.18mg/kg)   Drugs of the Future. Vol. 14, Pg. 407, 1989.
mouse LD50 oral 34100ug/kg (34.1mg/kg)   Drugs of the Future. Vol. 14, Pg. 407, 1989.
mouse LD50 subcutaneous 23mg/kg (23mg/kg)   Drugs of the Future. Vol. 14, Pg. 407, 1989.
mouse LD50 unreported 39mg/kg (39mg/kg)   Pharmaceutical Chemistry Journal Vol. 11, Pg. 30, 1977.
rabbit LD50 oral 247mg/kg (247mg/kg)   Drugs of the Future. Vol. 14, Pg. 407, 1989.
rat LD50 intraperitoneal 39500ug/kg (39.5mg/kg)   Drugs of the Future. Vol. 14, Pg. 407, 1989.
rat LD50 oral 235mg/kg (235mg/kg)   Drugs of the Future. Vol. 14, Pg. 407, 1989.

Safety Profile

Poison by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and HCl.

Specification

 (S)-3-(2-Piperidinyl)pyridine hydrochloride ,its cas register number is 53912-89-3. It also can be called Anabasine monohydrochloride ; Anabasin hydrochloride ; Anabaside hydrochloride ; alpha-Piperidyl-beta-pyridine hydrochloride and Anabasin chloride .