イソキセパク
Isoxepac
基本情報
- CAS
55453-87-7- 標準SMILES
O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2- InChIKey
QFGMXJOBTNZHEL-UHFFFAOYSA-N- 分子式
- C16H12O4
- 平均分子量
- 268.26 g/mol
- 単同位体質量
- 268.07355886
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 Ų
- 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
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
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
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
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
上流・下流製品情報
上流原料
関連反応
1,912 件
化合物ノート
読み込み中…