Basic information
- CAS
55689-65-1- Standard SMILES
O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O- InChIKey
PYIHCGFQQSKYBO-UHFFFAOYSA-N- Molecular formula
- C16H12O4
- Average molar mass
- 268.26 g/mol
- Monoisotopic mass
- 268.07355886
Overview
Oxepinac is a small molecule drug. The usage of the INN stem '-ac' in the name indicates that Oxepinac is a anti-inflammatory agent, ibufenac derivative. Oxepinac has a monoisotopic molecular weight of 268.07 Da.
Names & identifiers
- Preferred name
- Oxepinac
- IUPAC
- 2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetic acid
- English name
- Oxepinac
- Molecular formula
- C16H12O4
- Molecular weight
- 268.26
Names & synonyms
Oxepinac55689-65-1OxepinacoOxepinacumPF3750D8AEDTXSID10204219DIBENZ(b,e)OXEPIN-3-ACETIC ACID, 6,11-DIHYDRO-11-OXO-6,7-dihydro-11-oxodibenz(b,e)oxepin-3-acetic acidRefChem:168889DTXCID60126710Oxepinac [INN]6,11-Dihydro-11-oxodibenz(b,e)oxepin-3-acetic acid
Show more names
Olopatadine Impurity 48Dibenz[b,e]oxepin-3-acetic acid, 6,11-dihydro-11-oxo-
2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetic acidCHEMBL3121092-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)acetic acidOxepinaco [Spanish]Oxepinacum [INN-Latin]Oxepinaco [INN-Spanish]BRN 1320301UNII-PF3750D8AE
Database identifiers
- CAS
55689-65-1- PubChem CID
- 41531
- DTXSID
DTXSID10204219- ChEMBL
CHEMBL312109- UNII
- PF3750D8AE
- Nikkaji
- J11.854K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 392
Physicochemical properties
- Melting point
- 111 °C · 111°C
- Boiling point
- 331.43 °C · 331.43°C (rough estimate)
- Density
- 1.1529 · 1.1529 (rough estimate)
- refractive index
- 1.435 · 1.4350 (estimate)
- color
- Crystals from EtOAc
- FDA UNII
- 3750 D8AE · PF3750D8AE
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 110 mg/kg JMCMAR19,941,76
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 orl-rat: 110 mg/kg JMCMAR19,941,76
Chemistry & industry
Suppliers6 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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