5,6,7,8-TETRAHYDROISOQUINOLINE

The 5,6,7,8-Tetrahydroisoquinoline, with the CAS registry number 36556-06-6 and EINECS registry number 253-098-4, is also called isoquinoline, 5,6,7,8-tetrahydro-. It belongs to the following product categories: Building Blocks; Heterocyclic Building Blocks; Isoquinolines. And the molecular formula of the chemical is C₉H₁₁N.

The characteristics of 5,6,7,8-Tetrahydroisoquinoline are as followings: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 4.92; (6)ACD/BCF (pH 7.4): 36.7; (7)ACD/KOC (pH 5.5): 59.95; (8)ACD/KOC (pH 7.4): 447.42; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89Ų; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 41.13 cm³; (15)Molar Volume: 129.4 cm³; (16)Polarizability: 16.3×10^-24cm³; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.028 g/cm³; (19)Flash Point: 100 °C; (20)Enthalpy of Vaporization: 43.77 kJ/mol; (21)Boiling Point: 219.9 °C at 760 mmHg; (22)Vapour Pressure: 0.172 mmHg at 25°C.

Preparation of 5,6,7,8-Tetrahydroisoquinoline: This chemical can be prepared by 1-cyclohex-1-enyl-pyrrolidine and [1,2,4]triazine. The reaction will need reagent CHCl₃. The reaction time is 23 hours with temperature of 45°C, and the yield is about 40%. 

Uses of 5,6,7,8-Tetrahydroisoquinoline: It can react with iodomethane to produce 2-methyl-5,6,7,8-tetrahydro-isoquinolinium; iodide. The reaction time is 15 minutes with temperature of 0°C, and the yield is about 92%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1cc2c(cc1)CCCC2
(2)InChI: InChI=1/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
(3)InChIKey: HTMGQIXFZMZZKD-UHFFFAOYAH