AG003A98

55453-87-7 | 2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid

AG003A98

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CAS Number	55453-87-7
Catalog Number	AG003A98(AGN-PC-0JKS2Y)
Chemical Name	2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid
EC Number	611-268-9
IUPAC Name	2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
InChI	InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
InChI Key	QFGMXJOBTNZHEL-UHFFFAOYSA-N
MDL Number	MFCD00242952
Molecular Formula	C16H12O4
Molecular Weight	268.2641
NSC Number	300907
SMILES	O=C(O)CC1=CC=C(C2=C1)OCC3=CC=CC=C3C2=O
UNII	2KH283Q0Z5
Synonyms	HP 549, isoxepac, Isoxepac, 55453-87-7, 2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid, Arelix, 6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic acid, Artil, HP 549, Isoxepacum [INN-Latin], UNII-2KH283Q0Z5, 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid, (11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid, NSC 300907, BRN 1320243, P 720549, 6,11-Dihydro-11-oxodibenz[b,e]oxepin-2-acetic acid, Dibenz[b,e]oxepin-2-acetic acid, 6,11-dihydro-11-oxo-, 2KH283Q0Z5, HP-549, NSC300907, 6,11-Dihydro-11-oxodibenz(b,e)oxepin-2-acetic acid, AK-35631, Q-100635, 11-Oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid, Isoxepacum, DIBENZ(b,e)OXEPIN-2-ACETIC ACID, 6,11-DIHYDRO-11-OXO-, nd4-b2, Isoxepac [USAN:BAN:INN], Isoxepac [USAN:INN:BAN], Artil (TN), Isoxepac (USAN/INN), 6,e]oxepin-2-acetic acid, AC1L25RP, DSSTox_CID_31561, DSSTox_RID_97446, DSSTox_GSID_57772, SCHEMBL24970, 5-18-08-00457 (Beilstein Handbook Reference), CHEMBL33211, ZINC1595, DTXSID8057772, CTK7J2356, KS-00000HZL, CHEBI:135102, QFGMXJOBTNZHEL-UHFFFAOYSA-N, BCP12544, Tox21_113815, CD-627, CI0045, Dibenz[b, 6,11-dihydro-11-oxo-, MFCD00242952, AKOS015895231, AB05479, AC-4725, NSC-300907, RP29551, NCGC00253693-01, AJ-08056, AN-11682, BC209267, BR-35631, CC-29732, LS-61593, N759, SC-13485, TS-03511, AB0016019, AX8016257, CAS-55453-87-7, DB-002606, HP-720549, ST2403791, TL8003618, TR-019548, 4CH-017861, CS-0031651, D4242, FT-0630680, P-549, D04638, S-2236, 453D877, A830652, C-16843, 6H-11-OXODIBENZO[B,E]OXEPIN-2-ACETIC ACID, I06-0215, P-720549, 6,11-hydro-11-oxo-dibenz[b,e]oxepin-2-acetic acid, 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl acetic acid, (11-Oxo-6,11-dihydro-dibenzo[b,e]oxepin-2-yl)-acetic acid, 6,11-DIHYDRO-11-OXODIBENZO[B,E]OXEPIN-2-ACETIC ACID, 2-(11-oxidanylidene-6H-benzo[c][1]benzoxepin-2-yl)ethanoic acid, (11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic Acid (Isoxepac), {2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid, 2-{2-oxo-9-oxatricyclo[9.4.0.0(3),?]pentadeca-1(15),3,5,7,11,13-hexaen-5-yl}acetic acid, 2-{2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid, C16H12O4, CID41448, ACN-031717, C16-H12-O4, 6,11-Dihydro-11-oxo-dibenz[b,e]oxepin-2-aceticacid, 6,11-Dihydro-11-oxodi-benz[b,e]oxepin-2-acetic acid, 26250-84-0,

Complexity	392
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	268.074g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	268.268g/mol
Monoisotopic Mass	268.074g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H302-H315-H319-H332-H335
Precuationary statements	P261-P280-P305+P351+P338
Siginal words	dangerous

Certificate of Analysis

Lot Number