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55804-68-7 molecular structure
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4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile

ChemBase ID: 105487
Molecular Formular: C16H14N2O2
Molecular Mass: 266.29456
Monoisotopic Mass: 266.1055277
SMILES and InChIs

SMILES:
O=c1oc2c3CCCN4CCCc(cc2cc1C#N)c34
Canonical SMILES:
N#Cc1cc2cc3CCCN4c3c(c2oc1=O)CCC4
InChI:
InChI=1S/C16H14N2O2/c17-9-12-8-11-7-10-3-1-5-18-6-2-4-13(14(10)18)15(11)20-16(12)19/h7-8H,1-6H2
InChIKey:
LGDDFMCJIHJNMK-UHFFFAOYSA-N

Cite this record

CBID:105487 http://www.chembase.cn/molecule-105487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
IUPAC Traditional name
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
Synonyms
Coumarin 337
COUMARIN 337
CAS Number
55804-68-7
EC Number
259-827-2
MDL Number
MFCD00051332
PubChem SID
162092826
24864498
PubChem CID
72654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6678073  LogD (pH = 7.4) 2.672121 
Log P 2.6721764  Molar Refractivity 76.852 cm3
Polarizability 27.960884 Å3 Polar Surface Area 53.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
250 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 443 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Compostion
Dye content, 99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H14N2O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02190363 external link
Laser Grade
Suitable for use as laser dye.
Warning: Causes irritation. Avoid contact with eyes, skin, clothing.
Sigma Aldrich - 393010 external link
Application
Suitable as a laser dye

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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