1-(4-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid supplier

Name
1-(4-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid
EINECS
CAS No. 63674-51-1
Article Data4
CAS DataBase
Density 1.219 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₇NO₃
Boiling Point 504.2 °C at 760 mmHg
Molecular Weight 247.294
Flash Point 258.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Pyrrolidinecarboxylic acid, 1-[4-(1-methylethyl)phenyl]-5-oxo-;
PSA 57.61000
LogP 2.31250

1-(4-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid Specification

The IUPAC name of 1-(4-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid is 5-Oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid. With the CAS registry number 63674-51-1, it is also named as 3-Pyrrolidinecarboxylic acid, 1-[4-(1-methylethyl)phenyl]-5-oxo-. In addition, its molecular formula is C₁₄H₁₇NO₃ and its molecular weight is 247.29.

The other characteristics of 1-(4-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid can be summarized as: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): -1.02; (5)ACD/BCF (pH 5.5): 1.06; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.32; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 4; (10)H bond donors: 1; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 66.88 cm³; (15)Molar Volume: 202.7 cm³; (16)Polarizability: 26.51×10^-24cm³; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.219 g/cm³; (19)Flash Point: 258.7 °C; (20)Enthalpy of Vaporization: 81.46 kJ/mol; (21)Boiling Point: 504.2 °C at 760 mmHg; (22)Vapour Pressure: 5.47E-11 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C2N(c1ccc(cc1)C(C)C)CC(C(=O)O)C2
(2)InChI:InChI=1/C14H17NO3/c1-9(2)10-3-5-12(6-4-10)15-8-11(14(17)18)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)
(3)InChIKey:DIVQVOIDVFIFAP-UHFFFAOYAT
(4)Std. InChI:InChI=1S/C14H17NO3/c1-9(2)10-3-5-12(6-4-10)15-8-11(14(17)18)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)
(5)Std. InChIKey:DIVQVOIDVFIFAP-UHFFFAOYSA-N

Product Name

1-(4-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(4-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid Specification

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