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133747-57-6

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Basic Information
CAS No.: 133747-57-6
Name: 5-OXO-1-P-TOLYL-PYRROLIDINE-3-CARBOXYLIC ACID
Article Data: 12
Molecular Structure:
Molecular Structure of 133747-57-6 (5-OXO-1-P-TOLYL-PYRROLIDINE-3-CARBOXYLIC ACID)
Formula: C12H13NO3
Molecular Weight: 219.24
Synonyms: 5-Oxo-1-(4-tolyl)pyrrolidine-3-carboxylic acid;
Density: 1.297g/cm3
Melting Point: 187-188 °C
Boiling Point: 518.5 °C at 760 mmHg
Flash Point: 267.4 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 57.61000
LogP: 1.49750
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Specification

The 3-Pyrrolidinecarboxylicacid, 1-(4-methylphenyl)-5-oxo-, with CAS registry number 133747-57-6, has the systematic name of 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid. Besides this, it is also called 5-Oxo-1-p-tolyl-pyrrolidine-3-carboxylic acid. And the chemical formula of this chemical is C12H13NO3.

Physical properties of 3-Pyrrolidinecarboxylicacid, 1-(4-methylphenyl)-5-oxo-: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.11; (4)ACD/LogD (pH 7.4): -1.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.28; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 57.52 cm3; (15)Molar Volume: 168.9 cm3; (16)Polarizability: 22.8×10-24cm3; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 267.4 °C; (20)Enthalpy of Vaporization: 83.28 kJ/mol; (21)Boiling Point: 518.5 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ccc(cc1)C)CC(C(=O)O)C2
(2)InChI: InChI=1/C12H13NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)
(3)InChIKey: LWBXWUBOAVLXAX-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C12H13NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)
(5)Std. InChIKey: LWBXWUBOAVLXAX-UHFFFAOYSA-N