7-Ethylcamptothecin

HCID 127584

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 78287-27-1
표준 SMILES: CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: MYQKIWCVEPUPIL-QFIPXVFZSA-N
분자식: C22H20N2O4
평균 분자량: 376.4 g/mol
단동위원소 질량: 376.14230712

이름 및 식별자

우선 이름: 7-Ethylcamptothecin
IUPAC: (19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
영어명: 7-Ethylcamptothecin
분자식: C22H20N2O4
분자량: 376.41

이름 및 동의어

7-Ethylcamptothecin78287-27-1LPY7FE51IWDTXSID602289601H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4-hydroxy-, (S)-RefChem:106074DTXCID10151451680-163-87-Ethyl camptothecin(S)-4,11-Diethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dioneSN-22MFCD06657922

이름 더 보기

7-Etyl-camptothecin7-EthylcamptotrecinIrinotecan USP RC EIrinotecan Impurity 167-Ethylcamptothecin>Irinotecan EP Impurity F(S)-7-Ethyl Camptothecin(S)-4,11-diethyl-4-hydroxy-1H

C22H20N2O4SN 22Irinotecan EP Impurity F(19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione7-ETHYLCAMPTOTHECIN [USP IMPURITY]E0781(S)-4,11-Diethyl-4-hydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione4,11-diethyl-4,9-dihydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-3,14-dione

데이터베이스 식별자

CAS: 78287-27-1
PubChem CID: 127584
DTXSID: DTXSID60228960
ChEMBL: CHEMBL420146
ChEBI: CHEBI:191009
UNII: LPY7FE51IW
EC Number: 680-163-8
Nikkaji: J448.356A

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 79.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 28
형식 전하: 0
복잡도: 787

물리화학적 성질

녹는점: 236 · 236-241°C
끓는 점: 752.9 · 752.9±60.0 °C(Predicted)
밀도: 1.43 · 1.43
저장 조건: 2 · Sealed in dry,2-8°C
용해도: Chloroform and Methanol Mixture (Slightly, Heated, Sonicated), DMSO (Slightly, Heated)
산도 계수 (pKa): 11.24 · 11.24±0.20(Predicted)
물리적 상태: 고체
색상: 연한 노란색에서 밝은 주황색까지
InChI: InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1
InChIKey: MYQKIWCVEPUPIL-JOCHJYFZSA-N
SMILES: N1C2C(=CC=CC=2)C(CC)=C2CN3C(C=12)=CC1[C@](CC)(O)C(=O)OCC=1C3=O

화학적 성질

Light Pink Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H331 (50%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.