1H,5H-Cyclopenta(3,4)(1)benzopyrano(6,7,8-ij)quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro-
Basic information
- CAS
41175-45-5- Standard SMILES
O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3- InChIKey
LLSRPENMALNOFW-UHFFFAOYSA-N- Molecular formula
- C18H19NO2
- Average molar mass
- 281.3 g/mol
- Monoisotopic mass
- 281.14157885
Names & identifiers
- Preferred name
- 1H,5H-Cyclopenta(3,4)(1)benzopyrano(6,7,8-ij)quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro-
- IUPAC
- 3-oxa-16-azapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(20),2(10),5(9),11-tetraen-4-one
- English name
- Coumarin 106
- Molecular formula
- C18H19NO2
- Molecular weight
- 281.35
Names & synonyms
Coumarin 106Coumarin 4782,3,6,7,10,11-Hexahydro-1H,5H-cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-oneEINECS 255-246-39RGV583D48NSC 290434NSC-290434UNII-9RGV583D481H,5H-Cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro-DTXSID50682851H,5H-Cyclopenta(3,4)(1)benzopyrano(6,7,8-ij)quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro-2,3,6,7,10,11-Hexahydro-1H,5H-cyclopenta(3,4)(1)benzopyrano(6,7,8-ij)quinolizin-12(9H)-one
Show more names
11-hexahydro-Exciton Coumarin 478Coumarin106,lasergradeCoumarin 106Coumarin 478Coumarin 106,pure,laser gradeCOUMARIN 106, LASER GRADE, PURE1h,5h-cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9h)-one,2,3,6,7,10,2,3,5,6,7,9,10,11-octahydrocyclopenta[4,5]pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12(1H)-one
RefChem:79631DTXCID30398781H,5H-Cyclopenta(3,4)(1)benzopyrano(6,7,8-ij)quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro-(9CI)41175-45-5NSC2904341H,5H-Cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one,2,3,6,7,10,11-hexahydro-3-oxa-16-azapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(20),2(10),5(9),11-tetraen-4-oneST083674
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 511
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 149 °C · 149 °C
- Boiling point
- 538.4 · 538.4±50.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- solubility
- 0.1 · DMSO: Slightly soluble: 0.1-1 mg/ml
- pka
- 6.38 · 6.38±0.20(Predicted)
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- λmax
- 375 nm · 375nm(Acetone)(lit.)
- FDA UNII
- 9 RGV583D48 · 9RGV583D48
- EPA Substance Registry System
- 1 H,5H-Cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12 · 1H,5H-Cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro- (41175-45-5)
- Hazard Codes
- Xn
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- hs_code
- 29322985
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 37/39-26
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H,5H-Cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro-: INACTIVE
Applications
DescriptionCoumarin 478 is a vital chemical compound used in biomedicine mainly for its anticancer properties. It has demonstrated potential in inhibiting tumor growth and metastasis, making it a valuable drug in the treatment of various types of cancers. Coumarin 478 shows promising results in clinical trials and is actively being researched for its effectiveness against specific cancer types.
UsesCoumarin 106 (Coumarin 478) is a dipolar laser dye. Coumarin 106 is an inhibitor of AChE and BChE. Coumarin 106 displays mixed-type AChE inhibition with a pIC50=4.97 and Ki=2.36 μM. Coumarin 106 inhibits BChE with slightly lower potency (pIC50=4.56)[1][2].
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Compound notes
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