4,4'-Dihydroxydiphenyl(2-pyridyl)methane
Basic information
- CAS
603-41-8- Standard SMILES
Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1- InChIKey
LJROKJGQSPMTKB-UHFFFAOYSA-N- Molecular formula
- C18H15NO2
- Average molar mass
- 277.3 g/mol
- Monoisotopic mass
- 277.11027872
Overview
Deacetylbisacodyl is a Stimulant Laxative. The physiologic effect of deacetylbisacodyl is by means of Increased Large Intestinal Motility and Stimulation Large Intestine Fluid/Electrolyte Secretion.
Names & identifiers
- Preferred name
- 4,4'-Dihydroxydiphenyl(2-pyridyl)methane
- IUPAC
- 4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
- English name
- p,p'-(2-pyridylmethylene)bisphenol
- Molecular formula
- C18H15NO2
- Molecular weight
- 277.32
Names & synonyms
603-41-8Dihydroxydiphenyl-pyridyl methanedeacetylbisacodylDDPM4,4'-(2-Pyridinylmethylene)bisphenolLa-96desacetylbisacodylPhenol, 4,4'-(2-pyridinylmethylene)bis-4,4'-(2-Pyridylmethylene)diphenol4,4'-Dihydroxydiphenyl(2-pyridyl)methaneR09078E41YDTXCID40131544
Show more names
Desdiacetyl Bisacodyl4,4'-(pyridin-2-ylmethylene)diphenolBISACODYL RC ADeacetylbisocodylDesacetyl Bisacodyl5DDPM (pharmaceutical)Picosulfate IMpurity BBisacodyl EP Impurity APicosulfate EP Impurity B
DTXSID202090534-[(4-hydroxyphenyl)(pyridin-2-yl)methyl]phenoldesacetyl-bisacodyl4-((4-hydroxyphenyl)(pyridin-2-yl)methyl)phenolRefChem:54939bis(p-hydroxyphenyl)pyridyl-2-methane210-039-7LA 96
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Bisacodyl
LogP2.84
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 200 °C · >200°C (dec.)
- Boiling point
- 462.1 · 462.1±40.0 °C(Predicted)
- Density
- 1.244 · 1.244±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator, Under Inert Atmosphere
- solubility
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2)(1:8): 0.11 mg/ml; Ethanol: 2.5 mg/ml
- form
- A crystalline solid
- pka
- 9.71 · 9.71±0.10(Predicted)
- color
- White to off-white
- Major Application
- pharmaceutical (small molecule)
- InChI
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: p,p'-(2-pyridylmethylene)bisphenol (EC: 210-039-7)
Safety data
- wgk
- WGK 2
- hs_code
- 2933399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
FDA Pharmacological Classification
R09078E41Y
DEACETYLBISACODYL
Physiologic Effects [PE] - Increased Large Intestinal Motility
Established Pharmacologic Class [EPC] - Stimulant Laxative
Physiologic Effects [PE] - Stimulation Large Intestine Fluid/Electrolyte Secretion
Deacetylbisacodyl is a Stimulant Laxative. The physiologic effect of deacetylbisacodyl is by means of Increased Large Intestinal Motility and Stimulation Large Intestine Fluid/Electrolyte Secretion.
Applications
UsesThe active form of Bisacodyl. Cathartic.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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