(-)-3-데메틸콜히신

3-Demethylcolchicine

HCID 299664

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 7336-33-6
표준 SMILES: COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: JRRUSQGIRBEMRN-HNNXBMFYSA-N
분자식: C21H23NO6
평균 분자량: 385.4 g/mol
단동위원소 질량: 385.15253745

이름 및 식별자

우선 이름: 3-Demethylcolchicine
IUPAC: N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
현지명: (-)-3-데메틸콜히신
영어명: (-)-3-Demethylcolchicine
분자식: C21H23NO6
분자량: 385.41

이름 및 동의어

3-Demethylcolchicine3-Desmethylcolchicine7336-33-6O3-Demethylcolchicine3-O-DemethylcolchicineC939KS8QELNSC-172946DTXSID30223604RefChem:501061DTXCID20146095630-470-83-Demethyl Colchicine

이름 더 보기

(-)-3-데메틸콜히신Colchicine 3-Demethyl Impurity3-demethylcolchicine, 10 mM in DMSOColchicine Impurity 5（Colchicine EP Impurity E）

(-)-3-demethylcolchicineColchicine EP Impurity EColchicine, O(3)-demethyl-N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamideDesmethylcolchicineNSC1729463-DESMETHYLCOLCHICINCHEMBL1081

데이터베이스 식별자

CAS: 7336-33-6
PubChem CID: 299664
DTXSID: DTXSID30223604
ChEMBL: CHEMBL1081
UNII: C939KS8QEL
EC Number: 630-470-8
Nikkaji: J118.413J

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 94.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 28
형식 전하: 0
복잡도: 724

물리화학적 성질

녹는점: 163 · 163-166°C
끓는 점: 768.3 · 768.3±60.0 °C(Predicted)
밀도: 1.31 · 1.31±0.1 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: 100 mg/mL · DMSO : 100 mg/mL (259.46 mM; Need ultrasonic)
물리적 상태: 고체
산도 계수 (pKa): 9.53 · 9.53±0.40(Predicted)
색상: White to yellow
InChI: InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKey: JRRUSQGIRBEMRN-HNNXBMFYSA-N
SMILES: C(N[C@@H]1C2C(C3=C(OC)C(OC)=C(O)C=C3CC1)=CC=C(OC)C(=O)C=2)(=O)C

화학적 성질

Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity]

P203, P260, P264, P264+P265, P270, P271, P280, P284, P301+P316, P304+P340, P305+P354+P338, P316, P317, P318, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 2 (100%)；Eye Dam. 1 (100%)；Acute Tox. 2 (100%)；Muta. 1B (100%)

안전 데이터

독성: LD50 intraperitoneal in mouse: 570ug/kg

화학 및 산업

응용 분야

용도A metabolite of Colchicine (C640000). Has shown anti-tumor activity.

공급사77 곳

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]

上海纯优生物科技有限公司18302135232 18302135232 · [email protected]

화합물 노트

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