CAS 2731-16-0 Colchicine, N-deacetyl-10-thio- (HCID 17649)

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Basic information

CAS: 2731-16-0
Standard SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N)CC2
InChIKey: NUNCOHUMTCDISK-AWEZNQCLSA-N
Molecular formula: C20H23NO4S
Average molar mass: 373.474 g/mol
Monoisotopic mass: 373.13477922

Names & identifiers

Preferred name: Colchicine, N-deacetyl-10-thio-
IUPAC: (7S)-7-Amino-1,2,3-trimethoxy-10-(methylsulfanyl)-6,7-dihydrobenzo[a]heptalen-9(5H)-one
English name: Thiocolciran
Molecular formula: C20H23NO4S
Molecular weight: 373.471

Names & synonyms

R-261Corps R-261ThiocolciranDeacetylthiocolchicineN-DeacetylthiocolchicineDesacetyl thiocolchicineColchicine, N-deacetyl-10-thio-(S)-7-Amino-1,2,3-trimethoxy-10-(methylthio)-6,7-dihydrobenzo[a]heptalen-9(5H)-one(S)-7-Amino-6,7-dihydro-1,2,3-trimethoxy-10-(methylthio)benzo[a]heptalen-9(5H)-one(S)-5,6,7,9-Tetrahydro-1,2,3-trimethoxy-10-methylthio-9-oxobenzo[a]heptalen-7-amine

Database identifiers

CAS: 2731-16-0
PubChem CID: 17649
DTXSID: DTXSID90181756
ChEMBL: CHEMBL298240
EC Number: 630-576-4
Nikkaji: J21.179F

Properties

Physicochemical properties

Melting point: 198 °C · 198 °C
Boiling point: 631.6 · 631.6±55.0 °C(Predicted)
Density: 1.186 · 1.1860 (rough estimate)
refractive index: 1.58 · 1.5800 (estimate)
pka: 8.62 · 8.62±0.40(Predicted)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 331 · H331-H301-H319
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H331-H301-H319
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P