4-Ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione
기본 정보
- CAS
64439-81-2- 표준 SMILES
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1- InChIKey
HAWSQZCWOQZXHI-UHFFFAOYSA-N- 분자식
- C20H16N2O5
- 평균 분자량
- 364.4 g/mol
- 단동위원소 질량
- 364.10592162
개요
See also: Hydroxycamptothecin (annotation moved to) ... View More ...
이름 및 식별자
- 우선 이름
- 4-Ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione
- IUPAC
- 19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
- 영어명
- 10-Hydroxycamptothecin
- 분자식
- C20H16N2O5
- 분자량
- 364.35
이름 및 동의어
4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione4-Ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dioneRefChem:52279164439-81-2(+/-)-10-Hydroxycamptothecin( inverted exclamation markA)-10-HydroxycamptothecinHydroxy camptothecineCamptothecin Impurity 30MFCD0902797119-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-diones2423s3898
이름 더 보기
(±)-10-HydroxycamptothecinIrrotecan hCL10-Hydroxycamptothec10-ethylcaMptothecin10-Hydroxycamptothecin10-Hydroxycamp-totecin7ETHYHYDROXYCAMPTOTHECIN(RS)-10-Hydroxycamptothecin10-Hydroxyl-20(S)-Camptothecin
(20S)- 7-Ethyl-10-Hydroxycamptothecin4-Ethyl-4,9-dihydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dioneNeuro_000051(? currency)-10-HCPT(? currency)-10-HCPTCHEMBL90124orb1221278orb1224367
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 100 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 774
물리화학적 성질
- 녹는점
- 230 · 230-237°C
- 끓는 점
- 820.7 · 820.7±65.0 °C(Predicted)
- 밀도
- 1.6 · 1.60
- 저장 조건
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- 용해도
- 37.5 mg/mL · DMSO: ≥ 37.5 mg/mL (102.92 mM)
- 산도 계수 (pKa)
- 8.93 · 8.93±0.40(Predicted)
- 물리적 상태
- 담황색 분말
- 색상
- 노란색
- InChI
- InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3
- InChIKey
- LCZZWLIDINBPRC-FQEVSTJZSA-N
- SMILES
- N1C2C(=CC(O)=CC=2)C=C2CN3C(C=12)=CC1C(CC)(O)C(=O)OCC=1C3=O
화학적 성질
mp 268-270°C loss on drying
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- rtecs
- UQ0491000
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 36/37/38-25
- hazard_code
- Xi,T
- safety_code
- 26-36-45
- Hazard Classifications
- Acute Tox. 3 OralMuta. 1B
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
개요10-Hydroxycamptothecin: An Inhibitor of Topoisomerase I with Antitumor Activity10-hydroxycamptothecin (10-HCPT) is an inhibitor of topoisomerase I originally isolated from the Chinese tree C. acuminata. 10-HCPT, a member of the camptothecin family, interferes with DNA synthesis by inhibiting the enzyme topoisomerase-I and has a broad spectrum of antitumor activity and less toxicity as camptothecins. However, 10-HCPT is insoluble in both water and physiological acceptable organic solvents and tends to change into its carboxylate form, which shows minimal antitumor activity and several unpredictable side effects. Therefore, appropriate drug delivery systems (DDS) for 10-HPCT have been developed to improve the stability of its lactone form. 10-HCPT is also an important precursor for the synthesis of clinically useful anticancer agents, such as irinotecan[1].
용도Topoisomerase inhibitor
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