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55804-67-6 molecular structure
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5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

ChemBase ID: 105486
Molecular Formular: C17H17NO3
Molecular Mass: 283.32178
Monoisotopic Mass: 283.12084341
SMILES and InChIs

SMILES:
CC(=O)c1cc2cc3c4N(CCC3)CCCc4c2oc1=O
Canonical SMILES:
CC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4
InChI:
InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3
InChIKey:
JBPCDMSEJVCNGV-UHFFFAOYSA-N

Cite this record

CBID:105486 http://www.chembase.cn/molecule-105486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one
IUPAC Traditional name
5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one
Synonyms
Coumarin 334
COUMARIN 334
CAS Number
55804-67-6
EC Number
259-826-7
MDL Number
MFCD00051336
PubChem SID
24864497
162092512
PubChem CID
72655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.367086  H Acceptors
H Donor LogD (pH = 5.5) 2.7720883 
LogD (pH = 7.4) 2.7771218  Log P 2.7771864 
Molar Refractivity 81.4238 cm3 Polarizability 30.032972 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181-184 °C(lit.) expand Show data source
Absorption Wavelength
λmax 452 nm expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Compostion
Dye content, 99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C17H17NO3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02190362 external link
Laser Grade
Suitable for use as laser dye.
Warning: Causes irritation. Avoid contact with eyes, skin, clothing.
Sigma Aldrich - 393002 external link
Application
Suitable as a laser dye
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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