(1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETIC ACID

This chemical is called 1-Isoquinolineaceticacid, 1,2,3,4-tetrahydro-, and its systematic name is 1,2,3,4-Tetrahydroisoquinolin-1-ylacetic acid. With the molecular formula of C₁₁H₁₃NO₂, its molecular weight is 191.23. The CAS registry number of the chemical is 105400-81-5. In addition, this chemical should be sealed in the cool and dry place.

Other characteristics of 1-Isoquinolineaceticacid, 1,2,3,4-tetrahydro- can be summarised as followings: (1)ACD/LogP: 0.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.55; (4)ACD/LogD (pH 7.4): -1.55; (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): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 52.66 cm³; (15)Molar Volume: 164.4 cm³; (16)Polarizability: 20.87×10^-24cm³; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.162 g/cm³; (19)Flash Point: 187.7 °C; (20)Enthalpy of Vaporization: 67.06 kJ/mol; (21)Boiling Point: 386.8 °C at 760 mmHg; (22)Vapour Pressure: 1.12E-06 mmHg at 25°C.

Production method of this chemical: The 1-Isoquinolineaceticacid, 1,2,3,4-tetrahydro- could be obtained by the reactant of 3,4-Dihydro-isoquinoline and Malonic acid. The yield is 88 %. In addition, this reaction should be taken for 1 hour at the temperature of 120 °C.



Uses of this chemical: The reactant of 1-Isoquinolineaceticacid, 1,2,3,4-tetrahydro- could obtain the 2α,3,4,5-Tetrahydro-1-oxo-3-azaacenaphthalin. This reaction needs the reagent of Polyphosphoric acid. The yield is 79 %. In addition, this reaction should be taken for 75 minutes at heated condition.



When you are using this chemical, please be cautious about it as the following: Avoid contacting with skin and eyes when you use this chemical. 

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CC2c1c(cccc1)CCN2
2.InChI: InChI=1/C11H13NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2,(H,13,14)
3.InChIKey: BUAVPRGEIAVFBF-UHFFFAOYAX
4.Std. InChI: InChI=1S/C11H13NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2,(H,13,14)
5.Std. InChIKey: BUAVPRGEIAVFBF-UHFFFAOYSA-N