Thiocholchicine

HCID 17648

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Basic information

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
Molecular formula: C22H25NO5S
Average molar mass: 415.511 g/mol
Monoisotopic mass: 415.1453439

Names & identifiers

Preferred name: Thiocholchicine
IUPAC: N-[(7S)-1,2,3-Trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
English name: thiocolchicine
Molecular formula: C22H25NO5S
Molecular weight: 415.5

Names & synonyms

NSC 186301thiocolchicinethiocholchicine10-ThiocolchicineThiocolchicine, 10 mM in DMSOThiocolchicoside EP Impurity B10-Demethoxy-10-methylthiocolchicine(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

Database identifiers

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

Properties

Physicochemical properties

Melting point: 193 ℃ · 193℃
Boiling point: 729.1 · 729.1±60.0 °C(Predicted)
alpha: 20 · D20 -221°
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
solubility: 10 mg/mL, · DMSO: soluble10mg/mL, clear
pka: 14.75 · 14.75±0.40(Predicted)
form: powder
color: 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
FDA UNII: 47541468 FI · 47541468FI
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
Symbol(GHS): 5 · GHS05,GHS06,GHS08
Signal word: Danger
Hazard statements: 300 · H300+H330-H318-H340
Precautionary statements: 201 · P201-P280-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
RIDADR: 1544 PSN1 · UN 1544PSN1 6.1 / PGI
WGK Germany: 3 · 3
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 1 InhalationAcute · Acute Tox. 1 InhalationAcute Tox. 2 OralEye Dam. 1Muta. 1B
REACH Registrations: Active

Safety & regulation

Safety data

wgk: 3
ridadr: UN 1544PSN1 6.1 / PGI
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08
hazard_code: Xi
safety_code: 26
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard statements: H300+H330-H318-H340
REACH Registrations: Active
Hazard Classifications: Acute Tox. 1 InhalationAcute Tox. 2 OralEye Dam. 1Muta. 1B
Precautionary statements: P201-P280-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310