1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline dihydrochloride

• ChemBase ID: 105507
• Molecular Formular: C29H42Cl2N2O4
• Molecular Mass: 553.56078
• Monoisotopic Mass: 552.25216319
• SMILES: Cl.Cl.CCC1CN2CCc3c(cc(OC)c(OC)c3)C2CC1CC1NCCc2c1cc(OC)c(OC)c2
• Canonical SMILES: CCC1CN2CCc3c(C2CC1CC1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl
• InChI: InChI=1S/C29H40N2O4.2ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H
• InChIKey: JROGBPMEKVAPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline dihydrochloride
• IUPAC Traditional name: 6',7',10,11-tetramethoxyemetan dihydrochloride
• Synonyms: 1-Emetine Dihydrochloride; Amebicide; EMETINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 316-42-7
• EC Number: 206-259-8
• PubChem SID: 162092135
• PubChem CID: 9425

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1466281
• LogD (pH = 7.4): 1.8145052
• Log P: 4.488257
• Molar Refractivity: 139.7507 cm^3
• Polarizability: 54.64073 Å^3
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 235-255°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: JY5250000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2XE
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02190452

Dihydrochloride
Crystalline
Stabilizes the 80s-ribosomes in polysomes and inhibits protein biosynthesis in eukaryotic cells.

REFERENCES

• Pestka, S., Ann. Rev. Microbiol. , 25 : 487 (1971).