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485-51-8

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Basic Information
CAS No.: 485-51-8
Name: Corlumine
Article Data: 9
Molecular Structure:
Molecular Structure of 485-51-8 (Corlumine)
Formula: C21H21NO6
Molecular Weight: 383.43
Density: 1.339g/cm3
Boiling Point: 542.1°Cat760mmHg
Flash Point: 281.6°C
Hazard Symbols: A poison.
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx.
PSA: 66.46000
LogP: 2.81110
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Chemistry

Molecular Structure of (+)-Carlumine (CAS NO. 485-51-8):

IUPAC Name: 6-(6,7-Dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one  
Molecular Formula: C21H21NO6
Molecular Weight: 383.394540 g/mol
XLogP3-AA: 2.7
H-Bond Donor: 0
H-Bond Acceptor: 7
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
InChI: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3
InChIKey: SZDGAZFTAUFFQH-UHFFFAOYSA-N
Index of Refraction: 1.614
Molar Refractivity: 99.81 cm3
Molar Volume: 286.2 cm3
Surface Tension: 51.8 dyne/cm
Density: 1.339 g/cm3
Flash Point: 281.6 °C
Enthalpy of Vaporization: 82.01 kJ/mol
Boiling Point: 542.1 °C at 760 mmHg
Vapour Pressure of (+)-Carlumine (CAS NO. 485-51-8): 8.17E-12 mmHg at 25 °C

Toxicity Data With Reference

1.    

ipr-rat LDLo:25 mg/kg

     NCNSA6    National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. 5 (1953),30.

Safety Profile

A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx.

Specification

  (+)-Carlumine with cas registry number of 485-51-8 is also named as Corlumine ; NSC 32983 ; Corlumine (8CI) ; Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)-, (R-(R*,S*))- .