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| Name |
4'-Nitromethopholine |
EINECS | N/A |
| CAS No. | 63937-57-5 | Density | 1.166 g/cm3 |
| PSA | 67.52000 | LogP | 4.23490 |
| Solubility | N/A | Melting Point |
91-92 °C |
| Formula | C20H24 N2 O4 | Boiling Point | 496.2 °C at 760 mmHg |
| Molecular Weight | 356.422 | Flash Point | 253.9 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Isoquinoline,1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(p-nitrophenethyl)- (7CI) |
4'-Nitromethopholine Chemical Properties
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
4'-Nitromethopholine 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. |
4'-Nitromethopholine 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- .
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