Benzoic acid,4-[[(3S)-1-[4-(1,1-dimethylethyl)phenyl]-5-oxo-3-pyrrolidinyl]methoxy]- supplier

Name
S-2E
EINECS
CAS No. 155730-92-0
Article Data2
CAS DataBase
Density 1.189 g/cm³
Solubility 11 mg/mL in DMSO
Melting Point
Formula C₂₂H₂₅NO₄
Boiling Point 599.089 °C at 760 mmHg
Molecular Weight 367.44
Flash Point 316.118 °C
Transport Information
Appearance white powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoic acid,4-[[1-[4-(1,1-dimethylethyl)phenyl]-5-oxo-3-pyrrolidinyl]methoxy]-, (S)-;S 2E;4-{[(3S)-1-(4-tert-Butylphenyl)-5-oxopyrrolidin-3-yl]methoxy}benzoic acid;
PSA 66.84000
LogP 4.17920

Benzoic acid,4-[[(3S)-1-[4-(1,1-dimethylethyl)phenyl]-5-oxo-3-pyrrolidinyl]methoxy]- Specification

The Benzoic acid,4-[[(3S)-1-[4-(1,1-dimethylethyl)phenyl]-5-oxo-3-pyrrolidinyl]methoxy]-, with the CAS registry number 155730-92-0, is also known as S 2E. This chemical's molecular formula is C₂₂H₂₅NO₄ and molecular weight is 367.44. What's more, its systematic name is 4-{[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy}benzoic acid.

Physical properties of Benzoic acid,4-[[(3S)-1-[4-(1,1-dimethylethyl)phenyl]-5-oxo-3-pyrrolidinyl]methoxy]- are: (1)ACD/LogP: 5.47; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 156; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 632; (8)ACD/KOC (pH 7.4): 14; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 66.84 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 102.849 cm³; (15)Molar Volume: 309.136 cm³; (16)Polarizability: 40.772×10^-24cm³; (17)Surface Tension: 47.916 dyne/cm; (18)Density: 1.189 g/cm³; (19)Flash Point: 316.118 °C; (20)Enthalpy of Vaporization: 93.8 kJ/mol; (21)Boiling Point: 599.089 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c3ccc(OC[C@H]2CC(=O)N(c1ccc(cc1)C(C)(C)C)C2)cc3
(2)InChI: InChI=1S/C22H25NO4/c1-22(2,3)17-6-8-18(9-7-17)23-13-15(12-20(23)24)14-27-19-10-4-16(5-11-19)21(25)26/h4-11,15H,12-14H2,1-3H3,(H,25,26)/t15-/m0/s1
(3)InChIKey: YZADMDZNVOBYGR-HNNXBMFYSA-N

Product Name

S-2E

Benzoic acid,4-[[(3S)-1-[4-(1,1-dimethylethyl)phenyl]-5-oxo-3-pyrrolidinyl]methoxy]- Specification

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