3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-, methyl ester (57060-86-3)

The Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate, with CAS registry number 57060-86-3, has the systematic name of methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate. Besides this, it is also called 3-isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, methyl ester. And the chemical formula of this chemical is C₁₁H₁₃NO_2.

Physical properties of Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.98; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.52; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 35.2; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 52.72 cm³; (15)Molar Volume: 169.9 cm³; (16)Polarizability: 20.9×10^-24cm³; (17)Surface Tension: 38.9 dyne/cm; (18)Enthalpy of Vaporization: 53.79 kJ/mol; (19)Vapour Pressure: 0.0013 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C2NCc1ccccc1C2
(2)InChI: InChI=1/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3
(3)InChIKey: YTNGWXICCHJHKA-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3
(5)Std. InChIKey: YTNGWXICCHJHKA-UHFFFAOYSA-N