씨오콜치신

Thiocolchicine

HCID 17648

기본 정보

CAS: 2730-71-4
표준 SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: CMEGANPVAXDBPL-INIZCTEOSA-N
분자식: C22H25NO5S
평균 분자량: 415.5 g/mol
단동위원소 질량: 415.14534407

개요

Thiocolchicine is an antimitotic alkaloid that binds to microtubules and inhibits tubulin polymerization and induces apoptosis. (NCI)

이름 및 식별자

우선 이름: Thiocolchicine
IUPAC: N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
현지명: 씨오콜치신
영어명: thiocolchicine
분자식: C22H25NO5S
분자량: 415.5

이름 및 동의어

Thiocolchicine2730-71-4ThiocholchicineColchicine, 10-thio-NSC186301DTXSID90181751NSC-18630147541468FIRefChem:189466DTXCID30104242220-346-8N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

이름 더 보기

씨오콜치신티오콜히친10-ThiocolchicineThiocolchicine, 10 mM in DMSOThiocolchicoside EP Impurity B(S)-7-Acetylamino-6,7-dihydro-10-methylthio-1,2,3-trimethoxybenzo[a]heptalen-9(5H)-one(S)-7α-Acetylamino-6,7-dihydro-10-(methylthio)-1,2,3-trimethoxybenzo[a]heptalene-9(5H)-oneN-[(S)-5,6,7,9-Tetrahydro-1,2,3-trimethoxy-10-methylthio-9-oxobenzo[a]heptalen-7-yl]acetamide

Colchicine, 10-demethoxy-10-(methylthio)-10-Demethoxy-10-(methylthio)colchicineCHEMBL18981N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide10-Thio-colchicine10-Demethoxy-10-methylthiocolchicineNSC 186301MLS002703025

데이터베이스 식별자

CAS: 2730-71-4
PubChem CID: 17648
DTXSID: DTXSID90181751
ChEMBL: CHEMBL18981
UNII: 47541468FI
EC Number: 220-346-8
Nikkaji: J7.902B

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 99.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 29
형식 전하: 0
복잡도: 743

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 193 ℃ · 193℃
끓는 점: 729.1 · 729.1±60.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
용해도: 10 mg/mL, · DMSO: 용해성10mg/mL, 투명
산도 계수 (pKa): 14.75 · 14.75±0.40(Predicted)
물리적 상태: 가루
색상: 흰색에서 베이지색
InChI: 1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
InChIKey: CMEGANPVAXDBPL-INIZCTEOSA-N
SMILES: S(C)c1[c](cc2c(cc1)c3c(cc(c(c3OC)OC)OC)CC[C@@H]2NC(=O)C)=O

화학적 성질

Bright Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300+H330 (100%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]

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 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationREACH registered substance: Thiocolchicine (EC: 220-346-8)

Hazard Classes and CategoriesAcute Tox. 2 (100%)

안전 데이터

wgk: 3
ridadr: UN 1544PSN1 6.1 / PGI
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Acute Tox. 1 InhalationAcute Tox. 2 OralEye Dam. 1Muta. 1B
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야

용도A muscle relaxant.

상·하류 제품 정보

상류 원료

공급사36 곳

山西玉宁生物科技有限公司13623677056

成都健腾生物技术有限公司028-85159085 · [email protected]

江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]

武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]

Aladdin Scientific[email protected]

화합물 노트

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