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Name |
Isoquinolinium,2-methyl-, iodide (1:1) |
EINECS | N/A |
CAS No. | 3947-77-1 | Density | N/A |
PSA | 3.88000 | LogP | -1.33170 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H10N.I | Boiling Point | N/A |
Molecular Weight | 271.101 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Methylisoquinoliniumiodide (6CI,7CI);Isoquinolinium, 2-methyl-, iodide (8CI,9CI);Isoquinolinemethiodide;N-Methylisoquinoline iodide;N-Methylisoquinolinium iodide;NSC 43873;AI3-51341; |
Article Data | 25 |
The Isoquinolinium,2-methyl-, iodide (1:1) with CAS registry number of 3947-77-1 is also known as N-Methylisoquinolinium iodide. The IUPAC name is 2-Methylisoquinolin-2-ium iodide. In addition, the formula is C10H10N.I and the molecular weight is 271.10.
Physical properties about Isoquinolinium,2-methyl-, iodide (1:1) are: (1)ACD/LogP: -2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.36; (4)ACD/LogD (pH 7.4): -2.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.24; (8)ACD/KOC (pH 7.4): 1.24; (9)#H bond acceptors: 1; (10)Polar Surface Area: 3.88Å2.
Preparation of Isoquinolinium,2-methyl-, iodide (1:1): it is prepared by reaction of isoquinoline with iodomethane. The reaction needs solvent ethanol with other condition of heating for 2 hours. The yield is about 94%.
Uses of Isoquinolinium,2-methyl-, iodide (1:1): it is used to produce 2-methyl-1,2,3,4-tetrahydro-isoquinoline. The reaction occurs with reagent sodium borohydride and solvents methanol, H2O with other condition of heating for 20 minutes. The yield is about 79%.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C[N+]1=CC2=CC=CC=C2C=C1.[I-]
2. InChI: InChI=1S/C10H10N.HI/c1-11-7-6-9-4-2-3-5-10(9)8-11;/h2-8H,1H3;1H/q+1;/p-1
3. InChIKey: ITZIDCFSZHTXJH-UHFFFAOYSA-M
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04035, | |
rabbit | LDLo | subcutaneous | 300mg/kg (300mg/kg) | "Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 695, 1948. |