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| CAS No.: | 5622-36-6 |
|---|---|
| Name: | METHYL 6-QUINOLINEACETATE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C12H11NO2 |
| Molecular Weight: | 201.225 |
| Synonyms: | Methyl2-(quinolin-6-yl)acetate;methyl quinolin-6-ylacetate;Methyl quinolin-6-ylacetate;Methyl 6-Quinolineacetate;Quinolin-6-Yl-Acetic Acid Methyl Ester; |
| Density: | 1.186 g/cm3 |
| Boiling Point: | 327.8 °C at 760 mmHg |
| Flash Point: | 152.1 °C |
| PSA: | 39.19000 |
| LogP: | 1.95030 |
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Specification
The 6-Quinolineacetic acid,methyl ester, with the CAS registry number 5622-36-6, has the systematic name of methyl quinolin-6-ylacetate. It beongs to the following product categories: Acids and Derivatives; Heterocycles; Pharmacetical. And the molecular formula of the chemical is C12H11NO2.
The characteristics of 6-Quinolineacetic acid,methyl ester are as followings: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 12.02; (6)ACD/BCF (pH 7.4): 14.48; (7)ACD/KOC (pH 5.5): 195.5; (8)ACD/KOC (pH 7.4): 235.64; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 58.14 cm3; (15)Molar Volume: 169.5 cm3; (16)Polarizability: 23.04×10-24cm3; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.186 g/cm3; (19)Flash Point: 152.1 °C; (20)Enthalpy of Vaporization: 57.02 kJ/mol; (21)Boiling Point: 327.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000197 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)Cc1ccc2ncccc2c1
(2)InChI: InChI=1/C12H11NO2/c1-15-12(14)8-9-4-5-11-10(7-9)3-2-6-13-11/h2-7H,8H2,1H3
(3)InChIKey: PCUOFKCRVNHDEB-UHFFFAOYAL