CAS 30652-11-0|CAS 603-50-9|4,4'-DIACETOXYDIPHENYLPYRIDYL-2-METHANE|4-{[4-(acetyloxy)phenyl](pyridin-2-yl)methyl}phenyl acetate|bicol|Bisacodyl|Bisacodyl|Perilax|Stadalax|比沙可啶|4-{[4-(acetyloxy)p...

General Information

Structure

Molecular Formula

C₂₂H₁₉NO₄

Molecular Mass

361.39056

Exact Mass

361.13140809

Charge

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

Canonic Smiles

CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C

Isomeric Smiles

CC(=O)Oc1ccc(cc1)C(c1ccc(OC(=O)C)cc1)c1ccccn1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.5969257

LogD (pH = 7.4)

3.6123946

Log P

3.6125956

Molar Refractivity

100.1488

Polarizability

39.222076

Polar Surface Area

65.49

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4,4'-DIACETOXYDIPHENYLPYRIDYL-2-METHANEBisacodylBisacodylBis(p-acetoxyphenyl)-2-pyridylmethaneDulcolaxPerilaxBroxalax比沙可啶StadalaxAcetphenolpicoline(Pyridin-2-ylmethylene)bis(4,1-phenylene) diacetateBrocalaxEufrecton4,4'-(2-Pyridinylmethylene)bisphenol 1,1'-Diacetate4,4'-(2-Pyridylmethylene)diphenol DiacetateBicol

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

EC Number

Chemspider ID

Medline Plus

Unique Ingredient Identifier

ATC CODE

PubChem CID

Wikipedia Title

PubChem SID

CHEMBL

KEGG ID

MDL Number

Registration numbers

Properties

Pharmacology Properties

Physical Property

132-134°C

White Solid

Chloroform

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals Rare Chemical collection

TRC

B400800

Cathartic.

Molecule Details

References

PubChem Literature

From Data Sources

• Wald, A., et al.: J. Clin. Gastroenterol., 36, 386 (1953)

• Schmidt, et al.: Arzneim.-Forsch., 3, 19 (1953)

• Schultz, O.E. et al., Arch. Pharm. (Weinheim, Ger.), 1955, 288, 234, (synth, pharmacol)

• Rubinstein, K. et al., Acta Chem. Scand., 1958, 12, 1274, (synth)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 6443

• Sund, R.B., Norv. Pharm. Acta, 1983, 45, 125, (rev)

• Bruzzese, T. et al., Farmaco, Ed. Sci., 1973, 28, 121, (props)

• Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 1205-120

• Schmidt, L. et al., Arzneim.-Forsch., 1953, 3, 19; 1956, 6, 22, (pharmacol)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

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

IUPAC Traditional name

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

Registration numbers

CAS Number

EC Number

Chemspider ID

Medline Plus

Unique Ingredient Identifier

ATC CODE

PubChem CID

Wikipedia Title

PubChem SID

CHEMBL

KEGG ID

MDL Number

Molecule Details

MP Biomedicals Rare Chemical collection

TRC

B400800

Cathartic.

References

PubChem Literature

From Data Sources

• Wald, A., et al.: J. Clin. Gastroenterol., 36, 386 (1953)

• Schmidt, et al.: Arzneim.-Forsch., 3, 19 (1953)

• Schultz, O.E. et al., Arch. Pharm. (Weinheim, Ger.), 1955, 288, 234, (synth, pharmacol)

• Rubinstein, K. et al., Acta Chem. Scand., 1958, 12, 1274, (synth)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 6443

• Sund, R.B., Norv. Pharm. Acta, 1983, 45, 125, (rev)

• Bruzzese, T. et al., Farmaco, Ed. Sci., 1973, 28, 121, (props)

• Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 1205-120

• Schmidt, L. et al., Arzneim.-Forsch., 1953, 3, 19; 1956, 6, 22, (pharmacol)

Bioactivity

PubChem BioAssay

Properties

Pharmacology Properties

Physical Property

132-134°C

White Solid

Chloroform

Molecule

ID:109149