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101192-30-7 molecular structure
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ethyl 1-oxo-1H-pyrido[1,2-a]quinoline-2-carboxylate

ChemBase ID: 168420
Molecular Formular: C16H13NO3
Molecular Mass: 267.27932
Monoisotopic Mass: 267.08954328
SMILES and InChIs

SMILES:
c12c(ccc3n1c(=O)c(cc3)C(=O)OCC)cccc2
Canonical SMILES:
CCOC(=O)c1ccc2n(c1=O)c1ccccc1cc2
InChI:
InChI=1S/C16H13NO3/c1-2-20-16(19)13-10-9-12-8-7-11-5-3-4-6-14(11)17(12)15(13)18/h3-10H,2H2,1H3
InChIKey:
YISZIUALHMRHMU-UHFFFAOYSA-N

Cite this record

CBID:168420 http://www.chembase.cn/molecule-168420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-oxo-1H-pyrido[1,2-a]quinoline-2-carboxylate
IUPAC Traditional name
ethyl 1-oxopyrido[1,2-a]quinoline-2-carboxylate
Synonyms
1-Oxo-1H-benzo[c]quinolizine-2-carboxylic Acid Ethyl Ester
Ethyl Benzo[6,7]-4-oxo-4H-quinolizine-3-carboxlate
CAS Number
101192-30-7
PubChem SID
162262552
PubChem CID
3403699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E899975 external link Add to cart
PubChem 3403699 external link
Data Source Data ID Price
TRC
E899975 external link Add to cart Please log in.
Data Source Data ID
PubChem 3403699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4281826  LogD (pH = 7.4) 2.4281826 
Log P 2.4281826  Molar Refractivity 78.2553 cm3
Polarizability 28.591976 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)
Apperance
Orange Crystalline Solid expand Show data source
Melting Point
106-108°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E899975 external link
A selective fluorophore which shows a strong fluorescent response to Magesium.

REFERENCES

REFERENCES

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  • • Otten, P. A., et al.: Bioconjugate Chem., 12, 203 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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