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| CAS No.: | 7492-31-1 |
|---|---|
| Name: | Isometheptene mucate |
| Molecular Structure: | |
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| Formula: | 2(C9H19N).C6H10O8 |
| Molecular Weight: | 351.4 |
| Synonyms: | (RS)-1,5-Dimethylhex-4-enyl(methyl)amine galacto-2,3,4,5-tetrahydroxyadipate; N,1,5-Trimethyl-4-hexenylamine galactarate (2:1) |
| EINECS: | 231-315-3 |
| Density: | g/cm3 |
| Melting Point: | 140-142°C |
| Boiling Point: | 706.9 °C at 760 mmHg |
| Flash Point: | 381.3 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 40 |
| Safety: | 22-36 |
| PSA: | 323.07000 |
| LogP: | -4.07000 |
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Chemistry
Molecule structure of Isometheptene mucate (CAS NO.7492-31-1):
IUPAC Name: N,6-Dimethylhept-5-en-2-amine;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
Molecular Weight: 492.64652 [g/mol]
Molecular Formula: C24H48N2O8
Flash Point: 381.3 °C
Enthalpy of Vaporization: 118.18 kJ/mol
Boiling Point: 706.9 °C at 760 mmHg
Vapour Pressure: 4.28E-23 mmHg at 25 °C
H-Bond Donor: 8
H-Bond Acceptor: 10
Rotatable Bond Count: 13
Exact Mass: 492.341067
MonoIsotopic Mass: 492.341067
Topological Polar Surface Area: 180
Heavy Atom Count: 34
Complexity: 303
Defined Atom StereoCenter Count: 4
Undefined Atom StereoCenter Count: 2
Covalently-Bonded Unit Count: 3
Canonical SMILES: CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Isomeric SMILES: CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
InChI: InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4-
InChIKey: WSXKZIDINJKWPM-IBGZLQDMSA-N
EINECS: 231-315-3
Product Categories of Isometheptene mucate (CAS NO.7492-31-1): API's
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | 148mg/kg (148mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING | Journal of Pharmacology and Experimental Therapeutics. Vol. 92, Pg. 214, 1948. |
Specification
Isometheptene mucate (CAS NO.7492-31-1) is also called Isometheptene mucate [USAN] ; Isocom ; 4-Hexenylamine, N,1,5-trimethyl-, compd. with galactaric acid (2:1) ; 4-Hexenylamine, N,1,5-trimethyl-, galactarate (2:1) ; 4-Hexenylamine, N,1,5-trimethyl-, mucate (2:1) ; 6-Methylamino-2-methylheptene, tetrahydroxyadipic acid (2:1) (salt) ; N,1,5-Trimethyl-4-hexenylamine mucate ; Octin mucate ; Galactaric acid, compd. with N,1,5-trimethyl-4-hexenylamine (1:2) ; Galactaric acid, compound with N,1,5-trimethylhex-4-en-1-ylamine (1:2) ; Isometheptene, galactarate (2:1) (salt) .