CAS No.5733-86-8,1-BENZYL-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5733-86-8
Name:	1-BENZYL-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID
Article Data:	18

Formula:	C₁₂H₁₃NO₃
Molecular Weight:	219.24
Synonyms:	3-Pyrrolidinecarboxylicacid, 1-benzyl-5-oxo- (6CI,7CI,8CI);1-Benzyl-2-oxopyrrolidine-4-carboxylicacid;1-Benzyl-4-carboxy-2-pyrrolidone;1-Benzyl-5-oxo-3-pyrrolidinecarboxylicacid;5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid;NSC 165809;Web 2124;
Density:	1.314 g/cm³
Melting Point:	142.0 to 146.0 °C
Boiling Point:	471.3 °C at 760 mmHg
Flash Point:	238.8 °C
Hazard Symbols:	Xi
PSA:	57.61000
LogP:	1.05760

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Specification

The 1-Benzyl-5-oxopyrrolidine-3-carboxylic acid is an organic compound with the formula C₁₂H₁₃NO₃. The systematic name of this chemical is 1-benzyl-5-oxopyrrolidine-3-carboxylic acid. With the CAS registry number 5733-86-8, it is also named as 3-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo- (8CI). The product's categories are Pharmacetical; Carboxylic Acids; Pyrrolidines; Carboxylic Acids.

Physical properties about 1-Benzyl-5-oxopyrrolidine-3-carboxylic acid are: (1)ACD/LogP: 0.64; (2)ACD/LogD (pH 5.5): -0.55; (3)ACD/LogD (pH 7.4): -2.34; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.44; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.61 Å²; (12)Index of Refraction: 1.604; (13)Molar Refractivity: 57.41 cm³; (14)Molar Volume: 166.8 cm³; (15)Polarizability: 22.76×10^-24cm³; (16)Surface Tension: 60.9 dyne/cm; (17)Density: 1.314 g/cm³; (18)Flash Point: 238.8 °C; (19)Enthalpy of Vaporization: 77.33 kJ/mol; (20)Boiling Point: 471.3 °C at 760 mmHg; (21)Vapour Pressure: 1.09E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(Cc1ccccc1)CC(C(=O)O)C2
(2)InChI: InChI=1/C12H13NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
(3)InChIKey: VYKQDWPBYULGPF-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C12H13NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
(5)Std. InChIKey: VYKQDWPBYULGPF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 500mg/kg (500mg/kg)		Polish Journal of Pharmacology and Pharmacy. Vol. 26, Pg. 75, 1974.