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CAS No.: | 46389-19-9 |
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Name: | ETHYL 1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLATE |
Molecular Structure: | |
Formula: | C12H15NO2 |
Molecular Weight: | 205.257 |
Synonyms: | Ethyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate;1,2,3,4-Tetrahydro-isoquinoline-4-carboxylic acid ethyl ester; |
Density: | 1.101 g/cm3 |
Boiling Point: | 313.361 °C at 760 mmHg |
Flash Point: | 143.316 °C |
PSA: | 38.33000 |
LogP: | 1.76530 |
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The 4-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-, ethyl ester, with the CAS registry number 46389-19-9, is also known as 1,2,3,4-Tetrahydro-isoquinoline-4-carboxylic acid ethyl ester. The molecular formula of this chemical is C12H15NO2 and molecular weight is 205.253. Its systematic name is Ethyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate. What's more, it should be stored in condition of cold and dry.
Physical properties about 4-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-, ethyl ester are: (1)ACD/LogP: 1.57; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 0; (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): 12; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.33 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 57.359 cm3; (15)Molar Volume: 186.415 cm3; (16)Polarizability: 22.739×10-24 cm3; (17)Surface Tension: 38.539 dyne/cm; (18)Density: 1.101 g/cm3; (19)Flash Point: 143.316 °C; (20)Enthalpy of Vaporization: 55.443 kJ/mol; (21)Boiling Point: 313.361 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)C2CNCc1ccccc12
(2) InChI: InChI=1/C12H15NO2/c1-2-15-12(14)11-8-13-7-9-5-3-4-6-10(9)11/h3-6,11,13H,2,7-8H2,1H3
(3) InChIKey: QLBZGDODJLORLZ-UHFFFAOYAH