Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
코르티존
KE · Cortison · Corlin · CORTONE · 17-HYDROXY-11-DEHYDROCORTICOSTERONE · 17A 21-DIHYDROXY-4-PREGNEN-3 17 20-TRIONE · (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione · (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,6,7,8,9,10,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,11(2H)-dione
식별자 및 물리적 특성
| CAS No. | 53-06-5 |
|---|---|
| 분자식 | C21H28O5 |
| 평균 분자량 | 360.4 g/mol |
| 단동위원소 질량 | 360.19367399 g/mol |
| SMILES | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO |
| InChIKey | MFYSYFVPBJMHGN-ZPOLXVRWSA-N |
| PubChem CID | 222786 |
| ChEMBL | CHEMBL1499 |
| ChEBI | CHEBI:16962 |
| EC No. | 200-162-4 |
| DTXSID | DTXSID5022857 |
| 현지명 | 코르티존 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 91.7 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 26 |
| 형식 전하 | 0 |
| 복잡도 | 724 |
| LogP(분배 계수) | 1.47 |
| 용해도 | 0.28 mg/mL at 25 °CChloroform (Slightly, Heated, Sonicated), DMSO (Slightly), Ethanol (Slightly, Heated) |
| 녹는점 | 222 °C223-228 °C (dec.)(lit.) |
| Physical Description | Solid |
| Collision Cross Section | 257.2 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5022857]180.07 Ų [M-H2O-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]188.6 Ų [M+H]+ [CCS Type: DT172.48 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]186.07 Ų [M+K]+ [CCS Type: TW182.86 Ų [M+H]+ [CCS Type: TW184 Ų [M+H]+ [CCS Type: TW]184.4 Ų [M+H]+ [CCS Type: TW213.2 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]191.4 Ų [M-H]- [CCS Type: DT188.3 Ų [M+H]+ [CCS Type: DT |
| 끓는 점 | 412.46°C (rough estimate) |
| 밀도 | 1.28±0.1 g/cm3 (20 ºC 760 Torr) |
| 굴절률 | 210 ° (C=1, EtOH) |
| 인화점 | 9℃ |
| 저장 조건 | -20°C Freezer |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 12.37±0.60(Predicted) |
| 색상 | 흰색에서 옅은 베이지까지 |
| 용해도 | 229.9mg/L(25℃) |
| Merck | 2539 |
| 주요 응용 | 임상 시험임상 시험 |
| InChIKey | MFYSYFVPBJMHGN-ZPOLXVRWSA-N |
| SMILES | O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@]4(CCC(=O)C=C4CC3)C)C(=O)C2)CC1)C)C(=O)CO |
| LogP(분배 계수) | 1.470 |
화학적 성질
Off-White Crystalline Powder
안전 및 규제
| GHS 분류 | WarningH361 (98%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 5 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Cortisone: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-: Human health tier I assessmentIMAP assessments - Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-: Environment tier I assessment |
| Hazard Classes and Categories | Repr. 2 (98%) |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during LactationCortisone is a normal component of breastmilk that passes from the mother's bloodstream into milk and might have a role in intestinal maturation, the intestinal microbiome, growth, body composition or neurodevelopment, but adequate studies are lacking. Concentrations follow a diurnal rhythm, with the highest concentrations in the morning at about 7:00 am and the lowest concentrations in the late afternoon and evening. Cortisone has not been studied in breastmilk after exogenous administration in pharmacologic amounts. Although it is unlikely that dangerous amounts of cortisone would reach the infant, a better studied alternate drug might be preferred. Medium to large doses of corticosteroids given systemically or injected into joints or the breast have been reported to cause temporary reduction of lactation.◉ Effects in Breastfed InfantsNone reported with any corticosteroid.◉ Effects on Lactation and BreastmilkPublished information on the effects of cortisone on serum prolactin or on lactation in nursing mothers was not found as of the revision date. Medium to large doses of corticosteroids given systemically or injected into joints or the breast have been reported to cause temporary reduction of lactation. |
용도
용도
Cortisone is used for inflammatory processes, allergies, and adrenal insufficiency.
일반 설명
Cortisone is a corticosteroid produced in the adrenal glands. Cortisone is administered for short term pain relief and to reduce swelling from inflammation. This Certified Spiking Solution is applicable in LC-MS/MS applications for endocrinology, clinical chemistry and neonatal screening.