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| CAS No.: | 1821-47-2 |
|---|---|
| Name: | 5-METHYLTRYPTAMINE HYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C11H14N2 |
| Molecular Weight: | 174.246 |
| Synonyms: | Indole,3-(2-aminoethyl)-5-methyl- (6CI,7CI,8CI);2-(5-Methyl-1H-indol-3-yl)ethanamine;2-(5-Methyl-1H-indol-3-yl)ethylamine;2-(5-Methyl-indol-3-yl)ethyl amine;5-Methyltryptamine;NSC 90805; |
| EINECS: | 213-777-8 |
| Density: | 1.127 g/cm3 |
| Melting Point: | 290-292 °C |
| Boiling Point: | 355.308 °C at 760 mmHg |
| Flash Point: | 195.89 °C |
| Safety: | 22-24/25 |
| PSA: | 41.81000 |
| LogP: | 2.67780 |
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Specification
The 1H-Indole-3-ethanamine,5-methyl-, with the CAS registry number 1821-47-2, is also known as 5-Methyl-3-(aminoethyl)indole. This chemical's molecular formula is C11H14N2 and molecular weight is 174.24226. Its IUPAC name is called 2-(5-methyl-1H-indol-3-yl)ethanamine.
Physical properties of 1H-Indole-3-ethanamine,5-methyl-: (1)ACD/LogP: 1.84; (2)ACD/LogD (pH 5.5): -1.25; (3)ACD/LogD (pH 7.4): -0.77; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.65; (12)Molar Refractivity: 56.43 cm3; (13)Molar Volume: 154.6 cm3; (14)Surface Tension: 51.3 dyne/cm; (15)Density: 1.126 g/cm3; (16)Flash Point: 195.9 °C; (17)Enthalpy of Vaporization: 60.04 kJ/mol; (18)Boiling Point: 355.3 °C at 760 mmHg; (19)Vapour Pressure: 3.16E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC2=C(C=C1)NC=C2CCN
(2)InChI: InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
(3)InChIKey: PYOUAIQXJALPKW-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 50mg/kg (50mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#12006, |