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298-45-3

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Basic Information
CAS No.: 298-45-3
Name: (+)-BULBOCAPNINE
Molecular Structure:
Molecular Structure of 298-45-3 ((+)-BULBOCAPNINE)
Formula: C19H19 N O4
Molecular Weight: 325.364
Synonyms: 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-12-ol,6,7,7a,8-tetrahydro-11-methoxy-7-methyl-, (S)-; 6aa-Aporphin-11-ol, 10-methoxy-1,2-(methylenedioxy)-(8CI); Bulbocapnine (6CI); (+)-Bulbocapnine; (S)-(+)-Bulbocapnine;10-Methoxy-1,2-(methylenedioxy)-6aa-aporphin-11-ol; Bulbokapnin; d-Bulbocapnine
Density: 1.342g/cm3
Melting Point: 199-200oC
Boiling Point: 504°Cat760mmHg
Flash Point: 258.6°C
Safety: Poison by subcutaneous, intraperitoneal, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 51.16000
LogP: 2.81950
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Chemistry

Molecule structure of Bulbocapnine (CAS NO.298-45-3) :

Molecular Weight: 325.35846 g/mol
Molecular Formula: C19H19NO4
Density: 1.342 g/cm3
Melting Point: 199.5 deg C
Boiling Point: 504 °C at 760 mmHg
Flash Point: 258.6 °C
Molar Volume: 242.3 cm3
Polarizability: 35.21*10-24 cm3
Surface Tension: 54.7 dyne/cm 
Enthalpy of Vaporization: 80.26 kJ/mol 
Vapour Pressure: 8.84E-11 mmHg at 25 °C
XLogP3-AA: 2.9
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Tautomer Count: 9
Exact Mass: 325.131408
MonoIsotopic Mass: 325.131408
Topological Polar Surface Area: 51.2
Heavy Atom Count: 24
Complexity: 488
Defined Atom StereoCenter Count: 1
Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3
Isomeric SMILES: CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3
InChI: InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1
InChIKey: LODGIKWNLDQZBM-LBPRGKRZSA-N
EINECS: 206-061-1
Product Categories: Alkaloids

Toxicity Data With Reference

1.    

scu-mus LD50:195 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 56 (1936),85.
2.    

ipr-mus LD50:145 mg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 155 (1965),69.
3.    

scu-mus LD50:195 mg/kg

     MEIEDD    Merck Index. 10 (1983),205.
4.    

ivn-mus LD50:79 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#12068 .

Safety Profile

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

Specification

 Bulbocapnine (CAS NO.298-45-3) is also called (s)-(+)-Bulbocapnine ; 10-Methoxy-1,2-(methylenedioxy)-6a-alpha-aporphin-11-o ; Bulbokaprin ; (+)-Bulbocapnine dopamine antagonist ; (6aS)-5,6,6a,7-Tetrahydro-10-methoxy-6-methyl-1,2-(methylenebisoxy)-4H-dibenzo[de,g]quinolin-11-ol ; (7aS)-6,7,7a,8-Tetrahydro-11-methoxy-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-12-ol .