Name: 2-[3-[N-(4-tert-Butylbenzyl)-N-(pyridin-3-ylsulfonyl)aminomethyl]phenoxy]acetic acid
SKU: 223488-57-1

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Basic Information

Molecular Structure:
CAS No.:	223488-57-1
Name:	2-[3-[N-(4-tert-Butylbenzyl)-N-(pyridin-3-ylsulfonyl)aminomethyl]phenoxy]acetic acid
Article Data:	2

Formula:	C₂₅H₂₈N₂O₅S
Molecular Weight:	468.574
Synonyms:	Aceticacid, [3-[[[[4-(1,1-dimethylethyl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]phenoxy]-(9CI);Evatanepag;[3-[[(4-tert-Butylbenzyl)(pyridine-3-sulfonyl)amino]methyl]phenoxy]acetic acid;2-[3-[N-(4-tert-Butylbenzyl)-N-(pyridin-3-ylsulfonyl)aminomethyl]phenoxy]acetic acid;
Density:	1.262 g/cm³
Boiling Point:	660.15 °C at 760 mmHg
Flash Point:	353.046 °C
PSA:	105.18000
LogP:	5.31440

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Specification

The CAS register number of CP-533536 is 223488-57-1. It also can be called as Acetic acid,2-[3-[[[[4-(1,1-dimethylethyl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]phenoxy]- and the IUPAC name about this chemical is 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl] phenoxy]acetic acid. The molecular formula about this chemical is C₂₅H₂₈N₂O₅S and the molecular weight is 468.56. This chemical is an EP2 receptor-selective prostaglandin E2 agonist that induces bone healing.

Physical properties about CP-533536 are: (1)ACD/LogP: 4.17; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 6; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 26; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 105.18Å²; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 127.106 cm³; (14)Molar Volume: 371.42 cm³; (15)Polarizability: 50.389x10^-24cm³; (16)Surface Tension: 54.382 dyne/cm; (17)Enthalpy of Vaporization: 102.071 kJ/mol; (18)Boiling Point: 660.15 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1cccnc1)N(Cc2ccc(cc2)C(C)(C)C)Cc3cccc(OCC(=O)O)c3
(2)InChI: InChI=1/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
(3)InChIKey: WOHRHWDYFNWPNG-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
(5)Std. InChIKey: WOHRHWDYFNWPNG-UHFFFAOYSA-N