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Basic Information
CAS No.: 63937-57-5
Name: 6,7-Dimethoxy-2-methyl-1-(4-nitrophenethyl)-1,2,3,4-tetrahydroisoquinoline
Molecular Structure:
Molecular Structure of 63937-57-5 (6,7-Dimethoxy-2-methyl-1-(4-nitrophenethyl)-1,2,3,4-tetrahydroisoquinoline)
Formula: C20H24 N2 O4
Molecular Weight: 356.422
Synonyms: Isoquinoline,1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(p-nitrophenethyl)- (7CI)
Density: 1.166 g/cm3
Melting Point: 91-92 °C
Boiling Point: 496.2 °C at 760 mmHg
Flash Point: 253.9 °C
PSA: 67.52000
LogP: 4.23490
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Chemistry

Molecule structure of Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(4-nitrophenethyl)- (CAS NO.63937-57-5):

IUPAC Name: 6,7-Dimethoxy-2-methyl-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline 
Molecular Weight: 356.41556 g/mol
Molecular Formula: C20H24N2O4
Density: 1.166 g/cm3 
Melting Point: 91-92 °C
Boiling Point: 496.2 °C at 760 mmHg 
Flash Point: 253.9 °C
Index of Refraction: 1.571
Molar Refractivity: 100.41 cm3
Molar Volume: 305.4 cm3
Polarizability: 39.8×10-24 cm3
Surface Tension: 43.6 dyne/cm 
Enthalpy of Vaporization: 76.39 kJ/mol
Vapour Pressure: 5.52E-10 mmHg at 25 °C
XLogP3-AA: 3.9
H-Bond Acceptor: 5
Rotatable Bond Count: 5
Exact Mass: 356.173607
MonoIsotopic Mass: 356.173607
Topological Polar Surface Area: 64.8
Heavy Atom Count: 26
Complexity: 461
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)[N+](=O)[O-])OC)OC
InChI: InChI=1S/C20H24N2O4/c1-21-11-10-15-12-19(25-2)20(26-3)13-17(15)18(21)9-6-14-4-7-16(8-5-14)22(23)24/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3
InChIKey: AWDKLHCXDUACLM-UHFFFAOYSA-N
Classification Code of Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(4-nitrophenethyl)- (CAS NO.63937-57-5): Drug / Therapeutic Agent

Toxicity Data With Reference

 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 10mg/kg (10mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 5, Pg. 290, 1965.

Specification

 Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(4-nitrophenethyl)- (CAS NO.63937-57-5) is also named as 1-(4-Nitrophenethyl)-2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline ; 5-21-05-00281 (Beilstein Handbook Reference) ; BRN 1556086 ; Isoquinoline, 6,7-dimethoxy-2-methyl-1-(4-nitrophenethyl)-1,2,3,4-tetrahydro- .