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Basic Information
CAS No.: 33369-52-7
Name: methyl 1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate
Article Data: 16
Molecular Structure:
Molecular Structure of 33369-52-7 (methyl 1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate)
Formula: C16H17NO3
Molecular Weight: 271.316
Synonyms: Pyrrole-2-aceticacid, 1-methyl-5-p-toluoyl-, methyl ester (8CI);Tolmetin methyl ester;Methyl [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate;methyl 1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate;
EINECS: 251-480-5
Density: 1.11 g/cm3
Boiling Point: 427.6 °C at 760 mmHg
Flash Point: 212.4 °C
PSA: 48.30000
LogP: 2.28000
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Specification

The 1H-Pyrrole-2-aceticacid, 1-methyl-5-(4-methylbenzoyl)-, methyl ester, with the CAS registry number 33369-52-7, is also known as Tolmetin methyl ester. Its EINECS number is 251-480-5. This chemical's molecular formula is C16H17NO3 and molecular weight is 271.31. What's more, its systematic name is methyl [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate.

Physical properties of 1H-Pyrrole-2-aceticacid, 1-methyl-5-(4-methylbenzoyl)-, methyl ester are: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 37.88; (6)ACD/BCF (pH 7.4): 37.88; (7)ACD/KOC (pH 5.5): 469.28; (8)ACD/KOC (pH 7.4): 469.28; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 48.3 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 77.67 cm3; (15)Molar Volume: 242.4 cm3; (16)Polarizability: 30.79×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 212.4 °C; (20)Enthalpy of Vaporization: 68.26 kJ/mol; (21)Boiling Point: 427.6 °C at 760 mmHg; (22)Vapour Pressure: 1.62E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(n1C)CC(=O)OC)c2ccc(cc2)C
(2)InChI: InChI=1S/C16H17NO3/c1-11-4-6-12(7-5-11)16(19)14-9-8-13(17(14)2)10-15(18)20-3/h4-9H,10H2,1-3H3
(3)InChIKey: SIXINSDWVSIFEY-UHFFFAOYSA-N