Name: 1-METHYL-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID
SKU: 42346-68-9

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Basic Information

Molecular Structure:
CAS No.:	42346-68-9
Name:	1-METHYL-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID
Article Data:	8

Formula:	C₆H₉NO₃
Molecular Weight:	143.142
Synonyms:	1-Methyl-2-oxo-4-pyrrolidinecarboxylicacid;1-Methyl-4-carboxy-2-pyrrolidone;1-Methyl-5-oxo-3-pyrrolidinecarboxylicacid;N-Methyl-2-pyrrolidone-4-carboxylic acid;
EINECS:	255-765-5
Density:	1.319 g/cm³
Boiling Point:	361.7 °C at 760 mmHg
Flash Point:	172.5 °C
Hazard Symbols:	Xi
PSA:	57.61000
LogP:	-0.51280

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Specification

The 3-Pyrrolidinecarboxylicacid, 1-methyl-5-oxo-, with the CAS registry number 42346-68-9, is also known as 1-Methyl-5-oxo-3-pyrrolidinecarboxylic acid. It belongs to the product categories of Carboxylic Acids; Pyrrolidines; Carboxylic Acids; Esters. Its EINECS registry number is 255-765-5. This chemical's molecular formula is C₆H₉NO₃ and molecular weight is 143.058243. Its IUPAC name is called 1-methyl-5-oxopyrrolidine-3-carboxylic acid. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes. This chemical's classification code is Skin / Eye Irritant.

Physical properties of 3-Pyrrolidinecarboxylicacid, 1-methyl-5-oxo-: (1)ACD/LogP: -1.06; (2)ACD/LogD (pH 5.5): -2.35; (3)ACD/LogD (pH 7.4): -4.13; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.519; (12)Molar Refractivity: 32.95 cm³; (13)Molar Volume: 108.5 cm³; (14)Surface Tension: 52.6 dyne/cm; (15)Density: 1.319 g/cm³; (16)Flash Point: 172.5 °C; (17)Enthalpy of Vaporization: 66.73 kJ/mol; (18)Boiling Point: 361.7 °C at 760 mmHg; (19)Vapour Pressure: 3.26E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-methyl-5-oxo-pyrrolidine-3-carboxylic acid methyl ester. This reaction will need reagent NaOH and solvent methanol, H₂O. The reaction time is 24 hours. The yield is about 91%.

Uses of 3-Pyrrolidinecarboxylicacid, 1-methyl-5-oxo-: it can be used to produce 4-(4,4-dimethyl-4,5-dihydro-oxazol-2-yl)-1-methyl-pyrrolidin-2-one by heating. This reaction will need solvent hexamethylphosphoric acid triamide and toluene with reaction time of 5 days. The yield is about 54%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1CC(CC1=O)C(=O)O
(2)InChI: InChI=1S/C6H9NO3/c1-7-3-4(6(9)10)2-5(7)8/h4H,2-3H2,1H3,(H,9,10)
(3)InChIKey: YHDZDIPQCVCIJS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	> 1gm/kg (1000mg/kg)		Chemical and Pharmaceutical Bulletin. Vol. 38, Pg. 2308, 1990.