Isoxepac
2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid · Olapatadine · Olopatadine Related CoMpound C · 6,11-DIHYDRO-11-OXO-DIBENZ[B,E]OXEPIN-2-ACETIC ACID · 6,11-Dihydro-11-oxodibenzo[b,e]oxepin-2-acetic Acid · hp549 · artil · ND4-B2
식별자 및 물리적 특성
| CAS No. | 55453-87-7 |
|---|---|
| 분자식 | C16H12O4 |
| 평균 분자량 | 268.26 g/mol |
| 단동위원소 질량 | 268.07355886 g/mol |
| SMILES | O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2 |
| InChIKey | QFGMXJOBTNZHEL-UHFFFAOYSA-N |
| PubChem CID | 41448 |
| ChEMBL | CHEMBL33211 |
| ChEBI | CHEBI:135102 |
| EC No. | 611-268-9 |
| DTXSID | DTXSID8057772 |
화학 및 물리적 성질
| XLogP | 2.4 |
|---|---|
| 극성 표면적 | 63.6 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 20 |
| 형식 전하 | 0 |
| 복잡도 | 392 |
| 녹는점 | 130-132°C |
| 끓는 점 | 528.2±50.0 °C(Predicted) |
| 밀도 | 1.39 g/cm3 |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 메탄올에 용해됨 |
| pKa(산도 계수) | 4.24±0.10(Predicted) |
| 물리적 상태 | Solid |
| 색상 | White to Light yellow to Light orange |
| Merck | 14,5237 |
| 주요 응용 | 의약품(소분자) |
| 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 |
화학적 성질
Beige Solid
안전 및 규제
| GHS 분류 | DangerH301 (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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (85.7%) |
| 수질 위해 등급(WGK) | WGK 3 |
| RTECS 번호 | HQ4110000 |
| 운송 번호(UN) | UN 2811 6.1 / PGIII |
| 독성 | LD50 orally in rats: 199 mg/kg (Ueno) |
| 관세 코드 | 2932996560 |
| 위험 문구(R) | 25-62 |
| 위험 표시 | T |
| 안전 문구(S) | 36/37-45 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 3 OralRepr. 2STOT RE 1 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
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.
제조 및 합성 방법
제조 방법
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