Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
메톡살렌
메톡살렌 · 9-메톡시푸로[3,2-g]크로멘-7-온 · 8-엠오피 · XANTHOTOXIN · METHOXSALEN · Uvadex · Xanthoxin · 9-Methoxy-7H-furo[3,2-g]chromen-7-one
식별자 및 물리적 특성
| CAS No. | 298-81-7 |
|---|---|
| 분자식 | C12H8O4 |
| 평균 분자량 | 216.19 g/mol |
| 단동위원소 질량 | 216.04225874 g/mol |
| SMILES | COc1c2occc2cc2ccc(=O)oc12 |
| InChIKey | QXKHYNVANLEOEG-UHFFFAOYSA-N |
| PubChem CID | 4114 |
| ChEMBL | CHEMBL416 |
| ChEBI | CHEBI:18358 |
| EC No. | 206-066-9 |
| DTXSID | DTXSID8020830 |
| 현지명 | 메톡살렌 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 48.7 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 325 |
| 물질 분류 | Other Classes -> Other Organic Compounds |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 화장품 | Cosmetics ingredient -> Fragrance |
| pH | pH = 5.5 |
| SpringerMaterials Properties | Chemical shift |
| LogP(분배 계수) | log Kow = 1.931.7 |
| 냄새 | Odorless |
| 맛 | Bitter taste followed by tingling sensation |
| Color/Form | Silky needles from hot water or benzene + petroleum etherLong rhombic prisms from alcohol + etherWhite to cream-colored, crystalline solid |
| 용해도 | less than 1 mg/mL at 59 °F (NTP, 1992)In water, 47.6 mg/L at 30 °CIn water, 23 ug/mLPractically insoluble in cold watersparingly soluble in boiling waterFreely soluble in chloroformsparingly soluble in liquid petrolatum, ethersoluble in boiling alcohol, acetone, acetic acid, vegetable fixed oils, propylene glycol, benzeneH2O: 약간 용해됨 |
| Human Drugs | Breast FeedingLactationMilk, HumanDermatologic AgentsPhotosensitizing AgentsCoumarinsFurocoumarinsPsoralensPUVA TherapyFDA approved drugs -> Active ingredient |
| Decomposition | Hazardous decomposition products formed under fire conditions: Carbon oxidesWhen heated to decomposition it emits acrid smoke and irritating fumes. |
| 녹는점 | 148-150 °C(lit.) |
| 끓는 점 | 276.6°C (rough estimate) |
| 밀도 | 1.1344 (rough estimate) |
| 굴절률 | 1.4270 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 바늘 모양의 결정 또는 분말 |
| 색상 | 흰색에서 노란색으로 |
| 용해도 | 실질적으로 불용성 |
| Merck | 14,5988 |
| BRN | 196453 |
| 헨리 상수 | 2.5×102 mol/(m3Pa) at 25℃, HSDB (2015) |
| 주요 응용 | 청소용품화장품음식 및 음료개인 위생 관리 |
| InChI | 1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 |
| InChIKey | QXKHYNVANLEOEG-UHFFFAOYSA-N |
| SMILES | COc1c2OC(=O)C=Cc2cc3ccoc13 |
| LogP(분배 계수) | 1.523 (est) |
| NIST | Methoxsalen(298-81-7) |
| EPA | Methoxsalen (298-81-7) |
화학적 성질
White to cream-colored, crystalline solid; odorless. Slightly soluble in alcohol; practically insoluble in water. Combustible.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 23.8% (36 of 151) of reports.WarningH302 (41.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 151 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Danger |
|---|---|
| 규제 정보 | Hazard Traits - CarcinogenicityRegulation (EC) No 1831/2003 (amended) |
| 기타 안전 정보 | IMAP assessments - 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-: Environment tier I assessment |
| 운송 라벨(DOT) | Corrosive |
| 화재 위험 | Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992) |
| 건강 유해성 | SYMPTOMS: Symptoms of exposure to this compound may include burning sensation, coughing and wheezing. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. Corrosion of the skin, eyes, mucous membranes and upper respiratory tract may occur. Other symptoms include vomiting, headache, edema, dizziness, nervousness, insomnia, mental depression, blistering and hyperpigmentation. It can cause photosensitization, delayed erythema, serious skin burns on exposure to ultraviolet light, pruritus and damage to nail beds. It can also cause nausea, allergic skin reaction (rash), increased melanization, malaise, hypopigmentation, vesiculation and bulbae formation, miliaria, urticaria, folliculitis, gastrointestinal disturbances, leg cramps, hypotension and extension of psoriasis. Exposure can cause slight actinic-type keratitis (premature aging of the skin), photophobia and tunnel vision. |
| 유해성 요약 | A phototoxic agentEmergency treatment: PsoralensCombining psoralens and UV light is called PUVA therapyTherapeutic doses are 0.6 mg/kgToxic hepatitis has been reported after PUVA therapy[HSDB] Embryotoxic in high-dose animal studies, but no evidence of increased risk in humans[REPROTOX] An irritant |
용도
개요
8-Methoxypsoralen (8-MOP) and other psoralens are naturally found in plants, including common fruit and vegetable crops.
용도
8-Methoxypsoralen, is used in Photochemotherapy (methoxsalen with long wave ultraviolet radiation) is indicated for the repigmentation of idiopathic vitiligo. It is also used in Photopheresis (methoxsalen with long wave ultraviolet radiation of white blood cells) is indicated for use with the UVAR* System in the palliative treatment of the skin manifestations of cutaneous T-cell lymphoma.
일반 설명
Odorless white to cream-colored crystalline solid. Bitter taste followed by tingling sensation.