1-BENZYL-1,2,3,4-TETRAHYDROISOQUINOLINE

The Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)-, with the CAS registry number 19716-56-4, is also known as (R,S)-Tetrahydrobenzylisoquinoline. This chemical's molecular formula is C₁₆H₁₇N and molecular weight is 223.3129. What's more, its systematic name which is called 1-Benzyl-1,2,3,4-tetrahydroisoquinoline.

Physical properties about this chemical are: (1)ACD/LogP: 3.49; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.42; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.64; (7)ACD/KOC (pH 5.5): 1.62; (8)ACD/KOC (pH 7.4): 11.68; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å²; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 70.94 cm³; (15)Molar Volume: 210.5 cm³; (16)Polarizability: 28.12×10^-24 cm³; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.06 g/cm³; (19)Flash Point: 180.1 °C; (20)Enthalpy of Vaporization: 60.42 kJ/mol; (21)Boiling Point: 358.7 °C at 760 mmHg; (22)Vapour Pressure: 2.5E-05 mmHg at 25 °C.

Preparation of Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)-: this chemical can be prepared by 1-Benzyl-isoquinoline.

This reaction needs reagents H₂, Re₂S₇ and solvent Benzene at temperature of 250°C. The reaction time is 4 hours. The yield is 13%.

Uses of Isoquinoline,1,2,3,4-tetrahydro-1-(phenylmethyl)-: it is used to produce other chemicals. For example, it is used to produce 1-Benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride.

The reaction occurs with reagent Triethylamine and solvent CHCl₃. The yield is 76%.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc2c(c1)C(NCC2)Cc3ccccc3
(2) InChI: InChI=1/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
(3) InChIKey: YRYCIFUZSUMAAY-UHFFFAOYAC