Isoxepac
Grundinformationen
- CAS
55453-87-7- Standard-SMILES
O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2- InChIKey
QFGMXJOBTNZHEL-UHFFFAOYSA-N- Summenformel
- C16H12O4
- Durchschnittliche Molmasse
- 268,26 g/mol
- Monoisotopische Masse
- 268,07355886
Überblick
Isoxepac is a dibenzooxazepine.
Namen und Bezeichner
- Bevorzugter Name
- Isoxepac
- IUPAC
- 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
- Englischer Name
- Isoxepac
- Summenformel
- C16H12O4
- Molmasse
- 268.26
Namen und Synonyme
Isoxepac55453-87-7ArtilHP 549IsoxepacumHP-549P 7205496,11-Dihydro-11-oxodibenz[b,e]oxepin-2-acetic acidIsoxepacoDTXSID8057772NSC-3009072KH283Q0Z5
Weitere Namen anzeigen
OlapatadineOlopatadine Related CoMpound C6,11-Dihydro-11-oxodibenzo[b,e]oxepin-2-acetic Acidhp549ND4-B2
Dibenz[b,e]oxepin-2-acetic acid, 6,11-dihydro-11-oxo-P-7205496,11-Dihydro-11-oxodibenz(b,e)oxepin-2-acetic acidDTXCID9031561DIBENZ(b,e)OXEPIN-2-ACETIC ACID, 6,11-DIHYDRO-11-OXO-RefChem:7924562-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic acid
Datenbank-Bezeichner
- CAS
55453-87-7- PubChem CID
- 41448
- DTXSID
DTXSID8057772- ChEMBL
CHEMBL33211- ChEBI
CHEBI:135102- UNII
- 2KH283Q0Z5
- EC Number
- 611-268-9
- Nikkaji
- J11.446D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 63,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 392
Physikochemische Eigenschaften
- Schmelzpunkt
- 130 · 130-132°C
- Siedepunkt
- 528.2 · 528.2±50.0 °C(Predicted)
- Dichte
- 1.39 g/cm3 · 1.39 g/cm3
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- soluble in Methanol
- pka
- 4.24 · 4.24±0.10(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Light yellow to Light orange
- Merck
- 14 · 14,5237
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
- InChIKey
- QFGMXJOBTNZHEL-UHFFFAOYSA-N
- SMILES
- O1CC2=CC=CC=C2C(=O)C2=CC(CC(O)=O)=CC=C12
- CAS Datenbank
- 55453 · 55453-87-7(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (85.7%)
Sicherheitsdaten
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2932996560
- RTECS-Nr.
- HQ4110000
- risk_code
- 25-62
- Toxizität
- LD50 orally in rats: 199 mg/kg (Ueno)
- hazard_code
- T
- safety_code
- 36/37-45
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralRepr. 2STOT RE 1
Chemie und Industrie
Anwendungen
VerwendenIsoxepac is a non-steroidal anti-inflammatory with analgesic and antipyretic activity. It is more slowly absorbed and eliminated in the rat and rabbit after oral dosing than in the dog, rhesus monkey and man.It can be used to treat allergic rhinitis, urticaria, and skin diseases with itching symptoms.
Darstellung
synthetischeIsoxic acid is an important intermediate in the synthesis of the new preferred anti-allergic drug, olopatadine hydrochloride, preparation method of isoxepac:(1) condensation: prepare p-hydroxyphenylaceticacid 8-12 part, phthalide 6-12 part, sodium methylate 8-12 part by weight; Dissolve with DMAC and to add said sodium methylate behind said p-hydroxyphenylaceticacid and the phthalide; Be that 0.1-10Pa is heated to 80-170 ℃ of reaction 3-10h at pressure then; Regulate the pH value to 1-5,4-(2-carboxyl benzyloxy) toluylic acid is separated out in crystallization;(2) cyclization: with Glacial acetic acid min. 99.5 dissolving step (1) gained 4-(2-carboxyl benzyloxy) toluylic acid, adding 3-52 weight part polyphosphoric acid again, is that 0.1-10Pa is heated to 30-100 ℃ of reaction 3-12h at pressure, and crystallisation by cooling gets the Isoxepac bullion then;(3) purify: behind the said Isoxepac bullion of acetic acid ethyl dissolution, refining decolouring gets the Isoxepac product.https://patents.google.com/patent/CN102838582A/en
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