Coumarin 314
Basic information
- CAS
55804-66-5- Standard SMILES
CCOC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3- InChIKey
VMJKUPWQKZFFCX-UHFFFAOYSA-N- Molecular formula
- C18H19NO4
- Average molar mass
- 313.3 g/mol
- Monoisotopic mass
- 313.13140809
Overview
Coumarin 504 is an ethyl ester and a member of 7-aminocoumarins. It has a role as a fluorochrome.
Names & identifiers
- Preferred name
- Coumarin 314
- IUPAC
- ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
- English name
- Coumarin 314
- Molecular formula
- C18H19NO4
- Molecular weight
- 313.35
Names & synonyms
Coumarin 31455804-66-5Coumarin 504WM5MO60RUOCHEBI:51940NSC-338967CCRIS-49631H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl esterDTXSID40690521H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl esterC-314RefChem:579306
Show more names
C 314Coumarine 314Exciton Coumarin 504314 Coumarin 314 >COUMARIN 314, DYE CONTENT 99+%Coumarin 314,99%,pure,laser gradeCoumarin 314, laser grade, pure, 99%8-Hydroxy-1,1,7,7-tetramethyljulolidine
DTXCID1041974259-825-1Ethyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylateMFCD00051334ethyl 11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylateEINECS 259-825-1coumarin-314COUMARIN314
Database identifiers
- CAS
55804-66-5- PubChem CID
- 72653
- DTXSID
DTXSID4069052- ChEMBL
CHEMBL2000369- ChEBI
CHEBI:51940- UNII
- WM5MO60RUO
- EC Number
- 259-825-1
- Nikkaji
- J227.847B
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 543
Experimental & physicochemical properties
Chemical ClassesDyes -> Coumarin Dyes
Physical DescriptionPowder; [MSDSonline]
Physicochemical properties
- Melting point
- 140 · 140-144 °C(lit.)
- Boiling point
- 453.15 °C · 453.15°C (rough estimate)
- Density
- 1.2389 · 1.2389 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- storage temp.
- room temp
- pka
- 5.37 · 5.37±0.40(Predicted)
- form
- Crystalline Powder
- color
- Yellow
- λmax
- 436 nm437 · 436 nm437 nm in ethanol
- ε(extinction coefficient)
- 39000 at · ≥39000 at 389-401nm in ethanol at 0.01g/L
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- 1S/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3
- InChIKey
- VMJKUPWQKZFFCX-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1=Cc2cc3CCCN4CCCc(c2OC1=O)c34
- FDA UNII
- 5 MO60RUO · WM5MO60RUO
- EPA Substance Registry System
- 1 H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic · 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester (55804-66-5)
- UNSPSC Code
- 12171500 · 12171500
- NACRES
- 47 · NA.47
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 37 · 37/39-26
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29322985 · 29322985
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryMay cause skin and respiratory tract irritation; [MSDSonline] The 3 laser dyes tested for skin sensitization were found to be negative. [Blackwell Synergy - Contact Dermatitis, Volume 21, Issue 3, Page 141-147, September 1989] See Coumarin.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29322985
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 37/39-26
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
Uses
Coumarins are used as fluorescent dyes and as laser dyes. [Ullmann: Laser Dyes; Fluorescent Dyes]
Painting (Pigments, Binders, and Biocides) [Category: Paint]
General Manufacturing Information1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester: ACTIVE
Applications
DescriptionCoumarin 314 is a compound with a fluorescent group. It has powerful anti-inflammatory, analgesic and anti-cancer abilities, and plays an important role in suppressing pain, diluting coagulation factors in the blood, and fighting malignant tumors. It greatly hinders the targeted enzymes and mechanisms involved in the above-mentioned diseases.
UsesSuitable as a laser dye.
UsesCoumarin 314 is a laser dye used for research purposes.Dyes and metabolites.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Coumarin 504 is a member of 7-aminocoumarins and an ethyl ester. It has a role as a fluorochrome.
Related reactions
3 records
Compound notes
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