3-Pyrrolidinecarboxylicacid, 1-(1-methylethyl)-5-oxo- supplier

Name
1-Isopropyl-5-oxo-pyrrolidine-3-carboxylic acid
EINECS
CAS No. 299920-47-1
Article Data2
CAS DataBase
Density 1.217 g/cm³
Solubility
Melting Point
Formula C₈H₁₃NO₃
Boiling Point 358.3 °C at 760 mmHg
Molecular Weight 171.196
Flash Point 170.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Isopropyl-5-oxo-3-pyrrolidinecarboxylicacid;
PSA 57.61000
LogP 0.26580

3-Pyrrolidinecarboxylicacid, 1-(1-methylethyl)-5-oxo- Specification

The CAS registry number of 3-Pyrrolidinecarboxylicacid, 1-(1-methylethyl)-5-oxo- is 299920-47-1. It belongs to the product category of Isopropyl. This chemical is also named as 1-Isopropyl-5-oxopyrrolidine-3-carboxylic acid. In addition, its molecular formula is C₈H₁₃NO₃ and molecular weight is 171.1937. Its IUPAC name is called 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid.

Physical properties about 3-Pyrrolidinecarboxylicacid, 1-(1-methylethyl)-5-oxo- are: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.35; (4)ACD/LogD (pH 7.4): -3.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.51; (13)Molar Refractivity: 42.11 cm³; (14)Molar Volume: 140.6 cm³; (15)Surface Tension: 48.1 dyne/cm; (16)Density: 1.217 g/cm³; (17)Flash Point: 170.5 °C; (18)Enthalpy of Vaporization: 66.32 kJ/mol; (19)Boiling Point: 358.3 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1CC(=O)N(C(C)C)C1
(2)InChI: InChI=1/C8H13NO3/c1-5(2)9-4-6(8(11)12)3-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12)
(3)InChIKey: YKWIPHFVESIOGN-UHFFFAOYAO

Product Name

1-Isopropyl-5-oxo-pyrrolidine-3-carboxylic acid

3-Pyrrolidinecarboxylicacid, 1-(1-methylethyl)-5-oxo- Specification

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