Thiocolchicin

Thiocolchicine

HCID 17648

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Grundinformationen

CAS: 2730-71-4
Standard-SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: CMEGANPVAXDBPL-INIZCTEOSA-N
Summenformel: C22H25NO5S
Durchschnittliche Molmasse: 415,5 g/mol
Monoisotopische Masse: 415,14534407

Überblick

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

Namen und Bezeichner

Bevorzugter Name: Thiocolchicine
IUPAC: N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Lokaler Name: Thiocolchicin
Englischer Name: thiocolchicine
Summenformel: C22H25NO5S
Molmasse: 415.5

Namen und Synonyme

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

Weitere Namen anzeigen

10-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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 99,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 5
Schwere Atome: 29
Formalladung: 0
Komplexität: 743

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 193 ℃ · 193℃
Siedepunkt: 729.1 · 729.1±60.0 °C(Predicted)
Dichte: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
Löslichkeit: 10 mg/mL, · DMSO: soluble10mg/mL, clear
pka: 14.75 · 14.75±0.40(Predicted)
Aggregatzustand: powder
Farbe: white to beige
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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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

Hazard Classes and CategoriesAcute Tox. 2 (100%)

Sicherheitsdaten

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