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7-Methylgramine

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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 Molecular Structure of 13712-78-2 (7-METHYLGRAMINE) 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

7-Methylgramine Specification

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,

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