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| CAS No.: | 16620-52-3 |
|---|---|
| Name: | 5-METHOXYGRAMINE |
| Molecular Structure: | |
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|
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| Formula: | C12H16N2O |
| Molecular Weight: | 204.272 |
| Synonyms: | Indole,3-[(dimethylamino)methyl]-5-methoxy- (7CI,8CI);3-Dimethylaminomethyl-5-methoxyindole;5-Methoxygramine;NSC 88885; |
| EINECS: | 240-669-8 |
| Density: | 1.12 g/cm3 |
| Melting Point: | 123-126 °C(lit.) |
| Boiling Point: | 334.677 °C at 760 mmHg |
| Flash Point: | 156.207 °C |
| Appearance: | white to almost white crystalline powder |
| Hazard Symbols: |
 C, Xi
|
| Risk Codes: | 34-22 |
| Safety: | 22-24/25 |
| PSA: | 28.26000 |
| LogP: | 2.23810 |
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Specification
The IUPAC name of 5-Methoxygramine is 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethylmethanamine. With the CAS registry number 16620-52-3, it is also named as 3-(Dimethylaminomethyl)-5-methoxyindole. The product's categories are Indoles and Derivatives; Indoline & Oxindole; Heterocyclic Compounds. Besides, it is white to almost white crystalline powder, which should be closed in a cool and dry place at 4 °C. In addition, its molecular formula is C12H16N2O and molecular weight is 204.27.
The other characteristics of this product can be summarized as: (1)EINECS: 240-669-8; (2)ACD/LogP: 1.82; (3)# of Rule of 5 Violations: 0; (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): 2.35; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 28.26 Å2; (12)Index of Refraction: 1.608; (13)Molar Refractivity: 63.11 cm3; (14)Molar Volume: 182.4 cm3; (15)Polarizability: 25.01×10-24cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Density: 1.119 g/cm3; (18)Flash Point: 156.2 °C; (19)Melting Point: 123-126 °C; (20)Enthalpy of Vaporization: 57.77 kJ/mol; (21)Boiling Point: 334.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000126 mmHg at 25 °C.
Preparation of 5-Methoxygramine: this chemical can be prepared by the reaction of 5-methoxy-indole with dimethylamine and formaldehyde.
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The yield is 78 %.
Uses of 5-Methoxygramine: it can react with nitromethane to get 5-methoxy-3-(2-nitro-ethyl)-indole.
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This reaction needs NaOMe, Me2SO4 and methanol for 24 hours. The yield is 98 %.
When you are using this chemical, please be cautious about it as the following: it may cause burns. It is also harmful if swallowed. Please do not breathe dust. And you should avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)SMILES: CN(C)Cc1cc2cc(ccc2n1)OC
(2)InChI: InChI=1/C12H16N2O/c1-14(2)8-10-6-9-7-11(15-3)4-5-12(9)13-10/h4-7,13H,8H2,1-3H3
(3)InChIKey: YSKVDCRGHJSLGZ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H16N2O/c1-14(2)8-10-6-9-7-11(15-3)4-5-12(9)13-10/h4-7,13H,8H2,1-3H3
(5)Std. InChIKey: YSKVDCRGHJSLGZ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 130mg/kg (130mg/kg) | Psychopharmacologia Vol. 16, Pg. 385, 1970. | |
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04863, |