Thiocolchicin

NSC 186301 · thiocolchicine · thiocholchicine · 10-Thiocolchicine · Thiocolchicine, 10 mM in DMSO · Thiocolchicoside EP Impurity B · 10-Demethoxy-10-methylthiocolchicine · (S)-7-Acetylamino-6,7-dihydro-10-methylthio-1,2,3-trimethoxybenzo[a]heptalen-9(5H)-one

https://huagongshe.com/de/chemical/17648

Identifikatoren & physikalische Daten

CAS No.	2730-71-4
Summenformel	C22H25NO5S
Durchschnittliche Molmasse	415,5 g/mol
Monoisotopische Masse	415,14534407 g/mol
SMILES	COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey	CMEGANPVAXDBPL-INIZCTEOSA-N
PubChem CID	17648
ChEMBL	CHEMBL18981
EC No.	220-346-8
DTXSID	DTXSID90181751
Lokaler Name	Thiocolchicin

Chemische & physikalische Eigenschaften

XLogP	1,8
Polarare Oberfläche (TPSA)	99,2
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	5
Schwere Atome	29
Formalladung	0
Komplexität	743
Endocrine Disruptors	Potential endocrine disrupting compound
Schmelzpunkt	193℃
Siedepunkt	729.1±60.0 °C(Predicted)
Dichte	1.27±0.1 g/cm3(Predicted)
Lagerbedingungen	-20°C
Löslichkeit	DMSO: soluble10mg/mL, clear
pKa (Säurekonstante)	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 & Vorschriften

GHS-Einstufung	DangerH300+H330 (100%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oralacute 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.
Regulatorische Informationen	REACH registered substance: Thiocolchicine (EC: 220-346-8)
Hazard Classes and Categories	Acute Tox. 2 (100%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN 1544PSN1 6.1 / PGI
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26
Lagerklasse	6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Gefahrenklasse	Acute Tox. 1 InhalationAcute Tox. 2 OralEye Dam. 1Muta. 1B

Anwendungen & Verwendung

Verwenden

A muscle relaxant.