AG003P2N

55804-66-5 | Ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),5,8-tetraene-5-carboxylate

AG003P2N

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CAS Number	55804-66-5
Catalog Number	AG003P2N(AGN-PC-0SJNTS)
Chemical Name	Ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),5,8-tetraene-5-carboxylate
EC Number	259-825-1
IUPAC Name	ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
InChI	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
InChI Key	VMJKUPWQKZFFCX-UHFFFAOYSA-N
MDL Number	MFCD00051334
Molecular Formula	C18H19NO4
Molecular Weight	313.3478
NSC Number	338967
SMILES	O=C1C(=CC=2C(=C3CCCN4C3=C(C2)CCC4)O1)C(=O)OCC
UNII	WM5MO60RUO
Synonyms	coumarin 314, Coumarin 314, 55804-66-5, Coumarin 504, Ethyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate, CCRIS 4963, EINECS 259-825-1, UNII-WM5MO60RUO, MFCD00051334, WM5MO60RUO, NSC 338967, CHEBI:51940, NSC338967, 1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester, 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester, Ethyl 2,3,6,7-Tetrahydro-11-oxo-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylate, Coumarin 314, 99%, pure, laser grade, ethyl 11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate, Ethyl 2,3,6,7-tetrahydro-11-oxo-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizine-10-carboxylate, coumarin-314, PubChem15085, AC1L2IF5, Oprea1_687293, SCHEMBL194640, AC1Q645C, CHEMBL2000369, DTXSID4069052, CTK5E1630, VMJKUPWQKZFFCX-UHFFFAOYSA-N, ZINC395532, Coumarin 314, Dye content 97 %, ANW-42243, BBL028024, SBB059342, STK409685, AKOS000813874, MCULE-2530261086, NSC-338967, AN-40308, NCI60_002992, LS-188646, TR-019672, FT-0624077, ST24036600, ST50307357, VU0549387-1, 804C665, I14-52981, F9995-0517, 2,3,5,6-1H,4H-Tetrahydro-9-carbethoxyquinolizino-[9,9a,1-gh]coumarin, Ethyl 6,7,9,10-tetrahydro-8H,11H-quinolizino[9,9a, 1-gh]coumarin-3-carboxylate, 1H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester, 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylicacid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester, 75496-02-5, ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0(2),.0(1)(3),(1)]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate, Ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),5,8-tetraene-5-carboxylate, ethyl oxo[?]carboxylate, C18H19NO4, CID72653, AR-1I7900, C18-H19-N-O4, 8-Hydroxy-1,1,7,7-tetramethyljulolidine, C2268, 1,1,7,7-Tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-8-ol, 115704-83-1, 79368-80-2,

Complexity	543
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	313.131g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	313.353g/mol
Monoisotopic Mass	313.131g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	55.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number