Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
신코펜
신코펜 · 2-PHENYLQUINOLINE-4-CARBOXYLIC ACID · RHEUMIN · 2-PHENYL-4-QUINOLINECARBOXYLIC ACID · artam · agotan · alutyl · atigoa
식별자 및 물리적 특성
| CAS No. | 132-60-5 |
|---|---|
| 분자식 | C16H11NO2 |
| 평균 분자량 | 249.26 g/mol |
| 단동위원소 질량 | 249.07897859 g/mol |
| SMILES | O=C(O)c1cc(-c2ccccc2)nc2ccccc12 |
| InChIKey | YTRMTPPVNRALON-UHFFFAOYSA-N |
| PubChem CID | 8593 |
| ChEMBL | CHEMBL348000 |
| ChEBI | CHEBI:114195 |
| EC No. | 205-067-1 |
| DTXSID | DTXSID0040705 |
| 현지명 | 신코펜 |
화학 및 물리적 성질
| XLogP | 3.4 |
|---|---|
| 극성 표면적 | 50.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 19 |
| 형식 전하 | 0 |
| 복잡도 | 325 |
| 냄새 | ODORLESS |
| 맛 | SLIGHTLY BITTER TASTE |
| Color/Form | NEEDLES FROM METHANOL OR DILUTED ALCOHOLWHITE OR YELLOWISH CRYSTALS OR POWDERSMALL, WHITE, NEEDLE-LIKE CRYSTALS |
| 용해도 | RAPIDLY LOSES WATER OF CRYSTALLIZATION ON EXPOSURE TO AIRSOL IN WATER, ALCPRACTICALLY INSOL IN ETHER /LITHIUM SALT OCTAHYDRATE/SOLUBLE IN HOT ALCOHOL, ALKALISLIGHTLY SOL IN HOT ACETONE, HOT BENZENEINSOLUBLE IN PETROLEUM ETHER, WATER1 G DISSOLVES IN ABOUT: 400 ML CHLOROFORM, 100 ML ETHER, 120 ML ALCOHOL알코올: 120ml(lit.)에 1g 용해 |
| 녹는점 | 218 °C214-215 °C (lit.) |
| 굴절률 | INDEX OF REFRACTION IN ORTHORHOMBIC SYSTEM: 1.545 (ALPHA), 1.575 (BETA), EXCEEDS 1.734 (GAMMA)INDEX OF REFRACTION IN TRICLINIC SYSTEM: 1.545 (ALPHA), 1.590 (BETA), 1.630 (GAMMA)1.5300 (estimate) |
| Stability/Shelf Life | STABLE TO AIR, BUT TURNS YELLOW UNDER THE INFLUENCE OF LIGHT |
| Collision Cross Section | 156.6 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID0040705]161.4 Ų [M-H]- [CCS Type: DTIonization: ESI-156.2 Ų [M+H]+ [CCS Type: DTIonization: APCI+170.4 Ų [M+Na]+ [CCS Type: DT165.67 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]165.35 Ų [M+K]+ [CCS Type: TW153.79 Ų [M+H]+ [CCS Type: TW146.44 Ų [M+H-H2O]+ [CCS Type: TW154.3 Ų [M+H]+ [CCS Type: TW |
| Other Experimental Properties | OPTIC SIGN: +ELONGATION: +AXIAL ANGLE: 2V= 45 DEG /ORTHORHOMBIC SYSTEM/OPTIC SIGN: -AXIAL ANGLE: LARGE /TRICLINIC SYSTEM/YELLOW CRYSTALLINE POWDERSLIGHTLY BITTER, ASTRINGENT TASTEMP: 223 °CPRACTICALLY INSOL IN WATERSLIGHTLY SOL IN ALCOHOLSOL IN CHLOROFORM, ETHER /HYDROCHLORIDE/ |
| 끓는 점 | 392.37°C (rough estimate) |
| 밀도 | 1.1426 (rough estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| pKa(산도 계수) | 0.96±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 하얀색 |
| 용해도 | 물에 불용성 |
| Merck | 14,2288 |
| BRN | 192803 |
| InChI | 1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19) |
| InChIKey | YTRMTPPVNRALON-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc(nc2ccccc12)-c3ccccc3 |
화학적 성질
BEIGE POWDER
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 2 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 상호 작용 | IN DOGS, CINCHOPHEN HAD NO EFFECT ON IOPANOIC ACID EXCRETIO BUT INCR BOTH BILIARY & URINARY EXCRETION OF IOPHENOXIC ACID. |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)CinchophenvMost-DILI-concern8WithdrawnDOI:10.1016/j.drudis.2016.02.015 |
| Non-Human Toxicity Excerpts | DOSES OF 1 G/KG BY MOUTH ARE LETHAL TO RABBITS... LETHAL DOSE RANGE OF CINCHOPHEN FOR FROGS, MICE, RATS & GUINEA PIGS BY VARIETY OF ROUTES LIES BETWEEN 0.5 & 1.0 G/KG. DEATH APPEARS TO RESULT FROM RESPIRATORY PARALYSIS.INDUCTION OF UDP-GLUCURONYL TRANSFERASE ACTIVITY IN RAT EXTRAHEPATIC TISSUES HAS BEEN REPORTED FOLLOWING CINCHOPHEN...ADMIN...CINCHOPHEN, 3-HYDROXYCINCHOPHEN, 6-HYDROXYCINCHOPHEN, 7-HYDROXYCINCHOPHEN, & 8-HYDROXYCINCHOPHEN INHIBITED RAT LIVER GLUTAMATE-PYRUVATE TRANSAMINASE MORE THAN GLUTAMATE-OXALACETATE TRANSAMINASE.IV ADMIN OF CINCHOPHEN CAUSED ULCERATIVE ENTEROCOLITIS IN DOGS. ULCERS WERE CLOSELY ASSOCIATED WITH PEYER'S PATCHES. GRANULOMATA WERE OCCASIONALLY SEEN IN MUCOSA & ADJACENT MESENTERIC NODES ALSO.For more Non-Human Toxicity Excerpts (Complete) data for CINCHOPHEN (6 total), please visit the HSDB record page. |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | GD4025000 |
| 운송 번호(UN) | 3249 |
| 독성 | LD50 oral in dog: 1250mg/kg |
| 관세 코드 | 29334990 |
| 위험 문구(R) | 22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 36/37/39-26 |
| 포장분류 | III |
| 위험 등급 | 6.1(b) |
| 저장 분류 | 11 - Combustible Solids |
| 유해 물질 데이터 | 132-60-5(Hazardous Substances Data) |
용도
용도
Cinchophen and its derivatives can show antipyretic, analgesic, anti-oxidative, and anti-inflammatory properties.