Coralyne chloride
Basic information
- CAS
38989-38-7- Standard SMILES
COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]- InChIKey
PDYBUYVOPAJLKP-UHFFFAOYSA-M- Molecular formula
- C22H22ClNO4
- Average molar mass
- 399.9 g/mol
- Monoisotopic mass
- 399.1237359
Names & identifiers
- Preferred name
- Coralyne chloride
- IUPAC
- 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride
- English name
- CORALYNE CHLORIDE HYDRATE, 98+%
- Molecular formula
- C22H22ClNO4
- Molecular weight
- 399.86738
Names & synonyms
Coralyne chloride38989-38-7RefChem:127954254-239-2Coralyne (chloride)(-)-Coralyn chloride2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride8-Methyl-2,3,10,11-tetramethoxydibenzo(a,g)quinolizinium chlorideNSC963495,6,7,8,13,13a-Hexadehydro-8-methyl-2,3,10,11-tetramethoxyberbinium chlorideDIBENZO(a,g)QUINOLIZINIUM, 8-METHYL-2,3,10,11-TETRAMETHOXY-, CHLORIDE2,3,10,11-Tetramethoxy-8-methyldibenzo(a,g)quinolizinium chloride
Show more names
(-)-Coralyne chloride hydratecoralyne chloride crystallineCORALYNE CHLORIDE HYDRATE, 98+%g)quinolizinium,8-methyl-2,3,10,11-tetramethoxy-dibenzo(chloride8-methyl-2,3,10,11-tetramethoxydibenzo(a,g)quinoliziniumchloride2,3,10,11-tetramethoxy-8-methyldibenzo[a,g]quinolizinium chloridecancer,Topoisomerase,inhibit,neurodrug,Inhibitor,Coralyne,Coralyne chloride,Antileukemic,protoberberine,topoisomerase I
Dibenzo(a,g)quinolizinium, 2,3,10,11-tetramethoxy-8-methyl-, chlorideDibenzo[a, 2,3,10,11-tetramethoxy-8-methyl-, chloride2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinoline, chlorideEINECS 254-239-2NSC 96349NSC 154891(-)-Coralyne chlorideSPECTRUM1500861
Database identifiers
- CAS
38989-38-7、6872-73-7- PubChem CID
- 23306
- DTXSID
DTXSID50959832- ChEMBL
CHEMBL363506- EC Number
- 254-239-2
Properties
Computed structural properties
- Topological polar surface area
- 41 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 503
Experimental & physicochemical properties
Collision Cross Section186.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 215 °C · 215°C
- storage temp.
- 2 · 2-8°C
- solubility
- 5 · DMSO:5.0(Max Conc. mg/mL);12.5(Max Conc. mM)Water:5.0(Max Conc. mg/mL);12.5(Max Conc. mM)
- form
- Solid
- color
- Light yellow to yellow
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H413
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
- Hazard Codes
- Xi,T
- Risk Statements
- 36 · 36/37/38-25
- Safety Statements
- 26 · 26-36-45
- RTECS
- 1812000 · HQ1812000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- rtecs
- HQ1812000
- risk_code
- 36/37/38-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,T
- safety_code
- 26-36-45
- Hazard statements
- H301-H413
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
UsesCoralyne chloride is a protoberberine alkaloid with potent anti-cancer activities. Coralyne chloride acts as a potent topoisomerase I poison and induces Top I mediated DNA cleavage[2]. Coralyne chloride can be used for preparingcoralyne derivativesas DNA binding fluorescent probes[3].
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Compound notes
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