Isoxepac (HCID 41448)

概要

Isoxepac is a dibenzooxazepine.

名称と識別子

優先名称: Isoxepac
IUPAC: 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
現地名: イソキセパク
英語名: Isoxepac
分子式: C16H12O4
分子量: 268.26

名称と別名

Isoxepac55453-87-7ArtilHP 549IsoxepacumHP-549P 7205496,11-Dihydro-11-oxodibenz[b,e]oxepin-2-acetic acidIsoxepacoDTXSID8057772NSC-3009072KH283Q0Z5

名称をさらに表示

イソキセパクイソキセパック6,11-ジヒドロ-11-オキソジベンゾ[b,e]オキセピン-2-酢酸11-オキソ-6,11-ジヒドロジベンゾ[b,e]オキセピン-2-酢酸2-(11-オキソ-6,11-ジヒドロジベンゾ[b,e]オキセピン-2-イル)酢酸6,11-ジヒドロ11-オキソジベンズ〔b.E〕オペピン2酢酸6H-11-オキソジベンゾ[b,e]オキセピン-2-酢酸2-{2-オキソ-9-オキサトリシクロ[9.4.0.03,8]ペンタデカ-1(15),3,5,7,11,13-ヘキサエン-5-イル}酢酸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

データベース識別子

CAS: 55453-87-7
PubChem CID: 41448
DTXSID: DTXSID8057772
ChEMBL: CHEMBL33211
ChEBI: CHEBI:135102
UNII: 2KH283Q0Z5
EC Number: 611-268-9
Nikkaji: J11.446D

物性

構造計算による物性

XLogP: 2.4
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 20
形式電荷: 0
複雑度: 392

物理化学的性質

融点: 130 · 130-132°C
沸点: 528.2 · 528.2±50.0 °C(Predicted)
比重(密度): 1.39 g/cm3 · 1.39 g/cm3
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 4.24 · 4.24±0.10(Predicted)
外見: Solid
色: White to Light yellow to Light orange
Merck: 14 · 14,5237
主な用途: 医薬品（低分子化合物）
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 データベース: 55453 · 55453-87-7(CAS DataBase Reference)

化学的性質

化学的特性Beige Solid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (85.7%)

安全データ

wgk: WGK 3
rtecs: HQ4110000
ridadr: UN 2811 6.1 / PGIII
毒性: LD50 orally in rats: 199 mg/kg (Ueno)
hs_code: 2932996560
risk_code: 25-62
hazard_code: T
safety_code: 36/37-45
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 OralRepr. 2STOT RE 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 1 件

使用Isoxepac 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.

調製方法 · 1 件

製造方法Isoxic 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