Basic information
- CAS
115-33-3- Standard SMILES
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1- InChIKey
PHPUXYRXPHEJDF-UHFFFAOYSA-N- Molecular formula
- C24H19NO5
- Average molar mass
- 401.4 g/mol
- Monoisotopic mass
- 401.12632271
Overview
Oxyphenisatine acetate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- Oxyphenisatin Acetate
- IUPAC
- [4-[3-(4-acetyloxyphenyl)-2-oxo-1H-indol-3-yl]phenyl] acetate
- English name
- oxyphenisatine di(acetate)
- Molecular formula
- C24H19NO5
- Molecular weight
- 401.41
Names & synonyms
OXYPHENISATIN ACETATE115-33-3ContaxIsocrinoxyphenisatin diacetateoxyphenisatine acetateNSC-59687DTXSID9023411U0Y1YAL65XNSC-1171862H-Indol-2-one, 3,3-bis(4-(acetyloxy)phenyl)-1,3-dihydro-4-{3-[4-(acetyloxy)phenyl]-2-oxo-2,3-dihydro-1H-indol-3-yl}phenyl acetate
Show more names
Isacen(2-oxoindoline-3，3-diyl)bis(4，1-phenylene) dipropionatesbfdLevemaFenisanIsaphen
DTXCID803411AcetfenolisatinDiasatine4-(3-(4-(Acetyloxy)phenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)phenyl acetate2H-Indol-2-one, 3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-Acetate, OxyphenisatinRefChem:857851204-083-6
Database identifiers
- CAS
115-33-3- PubChem CID
- 8269
- DTXSID
DTXSID9023411- ChEMBL
CHEMBL1402684- ChEBI
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 625
Physicochemical properties
- Melting point
- 244 ℃ · 244℃
- Boiling point
- 566.5 · 566.5±50.0 °C(Predicted)
- Density
- 1.282 · 1.282±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 13.55 · 13.55±0.40(Predicted)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)
- InChIKey
- PHPUXYRXPHEJDF-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(C2=CC=C(OC(C)=O)C=C2)(C2=CC=C(OC(C)=O)C=C2)C1=O
- FDA UNII
- 0 Y1YAL65X · U0Y1YAL65X
- Toxicity
- 50 oral · LD50 oral in rat: 1900mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 oral in rat: 1900mg/kg
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that are used to stimulate evacuation of the bowels.
Applications
UsesOxyphenisatin Diacetate is the pro-drug of Oxyphenisatin (O876965). Results confirm that Oxyphenisatin Diacetate inhibits the growth of breast cancer cell lines MCF7, T47D, HS578T, and MDA-MB-468.
UsesLaxative.
Upstream & downstream products
Upstream raw materials
Suppliers80 total
青岛白鲸进出口贸易有限公司+86-13854236000; +85295407470 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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