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46502-61-8

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Basic Information
CAS No.: 46502-61-8
Name: 1-Isoquinolineacetic acid ethyl ester
Article Data: 2
Molecular Structure:
Molecular Structure of 46502-61-8 (1-Isoquinolineacetic acid ethyl ester)
Formula: C13H13NO2
Molecular Weight: 215.252
Synonyms: Ethyl1-isoquinolineacetate;1-Isoquinolineacetic acid ethyl ester;
Density: 1.157 g/cm3
Melting Point: 341.6 °C at 760 mmHg
Boiling Point: 160.4 °C
Flash Point: 160.4°C
PSA: 39.19000
LogP: 2.34040
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Specification

The Ethyl 1-isoquinolineacetate, with cas registry number 46502-61-8, has the systematic name of ethyl isoquinolin-1-ylacetate. And it is also named 1-isoquinolineacetic acid, ethyl ester.

Physical properties about this chemical are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 24.85; (6)ACD/BCF (pH 7.4): 29.39; (7)ACD/KOC (pH 5.5): 330.63; (8)ACD/KOC (pH 7.4): 391.08; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 62.77 cm3; (15)Molar Volume: 186 cm3; (16)Polarizability: 24.88×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Enthalpy of Vaporization: 58.53 kJ/mol; (19)Vapour Pressure: 7.95E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES:CCOC(=O)Cc2nccc1ccccc12;
(2)InChI:InChI=1/C13H13NO2/c1-2-16-13(15)9-12-11-6-4-3-5-10(11)7-8-14-12/h3-8H,2,9H2,1H3;
(3)InChIKey:IOQUTNXSFDEEPS-UHFFFAOYAF;
(4)Std. InChI:InChI=1S/C13H13NO2/c1-2-16-13(15)9-12-11-6-4-3-5-10(11)7-8-14-12/h3-8H,2,9H2,1H3;
(5)Std. InChIKey:IOQUTNXSFDEEPS-UHFFFAOYSA-N.