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6047-01-4

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Basic Information
CAS No.: 6047-01-4
Name: cytisine hydrochloride
Article Data: 1
Molecular Structure:
Molecular Structure of 6047-01-4 (cytisine hydrochloride)
Formula: C11H14N2O•ClH
Molecular Weight: 226.706
Synonyms: (+/-)-cytisine hydrochloride;1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-on,Monohydrochlorid;1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one,monohydrochloride;6-Aminopyrimidin-2(1H)-one hydrochloride;
Melting Point: 152-153oC
Boiling Point: 218oC at 2 MM HG
Safety: Poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx.
PSA: 71.77000
LogP: 0.73530
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Chemistry

Molecule structure of Cytisine hydrochloride (CAS NO.6047-01-4):

Molecular Weight: 226.7026 g/mol
Molecular Formula: C11H15ClN2O 
Boiling Point: 434.1 °C at 760 mmHg
Flash Point: 216.3 °C
Enthalpy of Vaporization: 70.35 kJ/mol
Vapour Pressure: 6.11E-08 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 3
Tautomer Count: 5
Exact Mass: 226.087291
MonoIsotopic Mass: 226.087291
Topological Polar Surface Area: 33.5
Heavy Atom Count: 15
Complexity: 332 
Canonical SMILES: C1C2CNCC1C3=CC=CC(=O)[NH+]3C2.[Cl-]
InChI: InChI=1S/C11H14N2O.ClH/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;/h1-3,8-9,12H,4-7H2;1H
InChIKey: NNYPHEBIGWBCNH-UHFFFAOYSA-N
EINECS of Cytisine hydrochloride (CAS NO.6047-01-4): 227-940-6

Toxicity Data With Reference

1.    

orl-mus LD50:101 mg/kg

     BJPCBM    British Journal of Pharmacology. 35 (1969),161.
2.    

ipr-mus LD50:9400 µg/kg

     BJPCBM    British Journal of Pharmacology. 35 (1969),161.
3.    

ivn-mus LD50:1730 µg/kg

     BJPCBM    British Journal of Pharmacology. 35 (1969),161.

Safety Profile

Poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx.

Specification

 Cytisine hydrochloride (CAS NO.6047-01-4) is also named as (-)-7R:9S-Cytisine hydrochloride ; Cytisine HCl .