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Name |
7-Methylgramine |
EINECS | N/A |
CAS No. | 13712-78-2 | Density | 1.077 g/cm3 |
PSA | 19.03000 | LogP | 2.53790 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H16N2 | Boiling Point | 306.5 °C at 760 mmHg |
Molecular Weight | 188.272 | Flash Point | 139.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
N,N-Dimethyl-1-(7-methyl-1H-indol-3-yl)methanamine;7-Methylgramine;Indole, 3-((dimethylamino)methyl)-7-methyl-; |
Article Data | 8 |
The 1H-Indole-3-methanamine,N,N,7-trimethyl-, with the CAS registry number 13712-78-2, is also known as 7-Methylgramine. It belongs to the product category of Indoles and Derivatives. This chemical's molecular formula is C12H16N2 and molecular weight is 188.27. What's more, its IUPAC name is N,N-dimethyl-1-(7-methyl-1H-indol-3-yl)methanamine.
Physical properties of 1H-Indole-3-methanamine,N,N,7-trimethyl- are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.62; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 9.07; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 8.17 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 61.25 cm3; (15)Molar Volume: 174.7 cm3; (16)Polarizability: 24.28×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.077 g/cm3; (19)Flash Point: 139.2 °C; (20)Enthalpy of Vaporization: 54.7 kJ/mol; (21)Boiling Point: 306.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000768 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(c2c1c(cn2)CN(C)C)C
(2)Std. InChI: InChI=1S/C12H16N2/c1-9-5-4-6-11-10(8-14(2)3)7-13-12(9)11/h4-7,13H,8H2,1-3H3
(3)Std. InChIKey: VOCVAFRQMGNEDM-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 35mg/kg (35mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#12049, |