4-{[4-(acetyloxy)(2H4)phenyl](2H4)pyridin-2-yl(2H)methyl}(2H4)phenyl acetate

• ChemBase ID: 162149
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: c1(C(c2ccc(cc2)OC(=O)C)c2ccccn2)ccc(cc1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
• InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(acetyloxy)(^2H₄)phenyl](^2H₄)pyridin-2-yl(^2H)methyl}(^2H₄)phenyl acetate
• IUPAC Traditional name: 4-{[4-(acetyloxy)(^2H₄)phenyl](^2H₄)pyridin-2-yl(^2H)methyl}(^2H₄)phenyl acetate
• Synonyms: 4,4'-(2-Pyridinylmethylene)bisphenol-d13 1,1'-Diacetate; 4,4'-(2-Pyridylmethylene)diphenol-d13 Diacetate; Bicol-d13; Bis(p-acetoxyphenyl)-2-pyridylmethane-d13; Brocalax-d13; Broxalax-d13; Dulcolax-d13; Perilax-d13; Stadalax-d13; Bisacodyl-d13(Mixture of d12/d13)

Database IDs

• PubChem SID: 162256284
• PubChem CID: 71314023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5969257
• LogD (pH = 7.4): 3.6123946
• Log P: 3.6125956
• Molar Refractivity: 100.1488 cm^3
• Polarizability: 39.372414 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B400802

Labelled cathartic.

REFERENCES

• Schmidt, et al.: Arzneim.-Forsch., 3, 19 (1953)
• Wald, A., et al.: J. Clin. Gastroenterol., 36, 386 (1953)