4-{[4-hydroxy(2H4)phenyl](2H4)pyridin-2-yl(2H)methyl}(2H4)phenol

• ChemBase ID: 166106
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: c1(C(c2ccc(cc2)O)c2ccccn2)ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)O
• InChI: InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
• InChIKey: LJROKJGQSPMTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-hydroxy(^2H₄)phenyl](^2H₄)pyridin-2-yl(^2H)methyl}(^2H₄)phenol
• IUPAC Traditional name: 4-{[4-hydroxy(^2H₄)phenyl](^2H₄)pyridin-2-yl(^2H)methyl}(^2H₄)phenol
• Synonyms: 4,4'-(2-Pyridinylmethylene)bisphenol-d13; 4,4'-Dihydroxydiphenyl(2-pyridyl)methane-d13; Bis(4-hydroxyphenyl)(2-pyridyl)methane-d13; DDPM-d13; DDPM-d13 (pharmaceutical); Deacetylbisacodyl-d13; La 96-d13; Desacetyl Bisacodyl-d13(Mixture of d12/d13)

Database IDs

• PubChem SID: 162260239
• PubChem CID: 71315568

CALCULATED PROPERTIES

• Acid pKa: 9.565868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7749975
• LogD (pH = 7.4): 3.7877967
• Log P: 3.790943
• Molar Refractivity: 81.8458 cm^3
• Polarizability: 31.746908 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Pink Solid
• Melting Point: 216-220°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D288672

Labelled active form of Bisacodyl. Cathartic.

REFERENCES

• Roth, W., et al.: Arzneim.-Forsch. Drug Res., 38, 570 (1988)
• Bradshaw, K., et al.: J. Pharm. Biomed. Anal., 13, 1355 (1988)
• Wald, A., et al.: J. Clin. Gastroenterol., 36, 386 (1988)