AG00096D

113617-63-3 | 3-Quinolinecarboxylic acid, 1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-, rel-

AG00096D

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CAS Number	113617-63-3
Catalog Number	AG00096D(AGN-PC-0P53TU)
Chemical Name	3-Quinolinecarboxylic acid, 1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-, rel-
IUPAC Name	1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
InChI	InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
InChI Key	QIPQASLPWJVQMH-DTORHVGOSA-N
MDL Number	MFCD00864858
Molecular Formula	C19H20F3N3O3
Molecular Weight	395.3756
NSC Number	758614
SMILES	O=C(C1=CN(C2CC2)C3=C(C(F)=C(F)C(N4C[C@H](C)N[C@H](C)C4)=C3F)C1=O)O
UNII	660932TPY6
Synonyms	orbifloxacin, ORBIFLOXACIN, 113617-63-3, Orbax, UNII-660932TPY6, 660932TPY6, NCGC00160518-01, DSSTox_CID_26201, DSSTox_RID_81432, DSSTox_GSID_46201, 1-cyclopropyl-7-((3R,5S)-3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 1-cyclopropyl-7-((3S,5R)-3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid, SMR000544203, CAS-113617-63-3, SR-01000790054, Orbifloxacin [USP:INN:BAN], MFCD00864858, 1-cyclopropyl-7-[(3r,5s)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, SpecPlus_000366, CP 104354, AC1L1TKW, Orbifloxacin (USP/INN), Orbax [veterinary] (TN), MLS000766847, MLS001216436, DivK1c_006462, SCHEMBL125116, AC1Q4N66, CHEMBL295433, DTXSID7046201, CTK8E6826, KBio1_001406, KS-00000XTC, QIPQASLPWJVQMH-DTORHVGOSA-N, HMS2875G03, HMS3264M13, Pharmakon1600-01503711, BCP18829, HY-B0915, RKL10078, ZINC3882891, Tox21_111867, NSC758614, s4150, AKOS015969739, Tox21_111867_1, API0003692, CCG-213832, CS-4384, KS-5013, MCULE-1346410415, NSC-758614, RTR-002619, NCGC00160518-02, NCGC00160518-03, NCGC00160518-04, 3-Quinolinecarboxylic acid, 1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-, rel-, AN-33360, CC-33350, I546, SC-43972, SBI-0207085.P001, CP-104354, TR-002619, FT-0631070, D08299, O-2950, AB00833179_04, AB00833179_05, Orbifloxacin, VETRANAL(TM), analytical standard, C-21626, Orbifloxacin, Antibiotic for Culture Media Use Only, SR-01000790054-2, SR-01000790054-3, BRD-K63001556-001-03-9, Orbifloxacin, European Pharmacopoeia (EP) Reference Standard, Orbifloxacin, United States Pharmacopeia (USP) Reference Standard, 1-Cyclopropyl-5,6,8-trifluoro-1,4-dihydro-7-(cis-3,5-dimethyl-1-piperazinyl)-4-oxo-quinoline-3-carboxylic acid, 1-cyclopropyl-5,6,8-trifluoro-7-(cis-3,5-dimethyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid, 1-Cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-5,6,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-quinoline-3-carboxylic acid, Posatex, Orbifloxacin [INN], C19H20F3N3O3, CID60605, C19-H20-F3-N3-O3, Orbifloxacin, 99% - 100MG 100mg, B1802, 1-(4-BROMOPHENYL)-N-ISOPROPYLMETHANESULFONAMIDE,

Complexity	691
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	395.146g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	395.382g/mol
Monoisotopic Mass	395.146g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	72.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number