Name: Grepafloxacin hydrochloride
SKU: 161967-81-3

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Basic Information

Molecular Structure:
CAS No.:	161967-81-3
Name:	Grepafloxacin hydrochloride

Formula:	C₁₉H₂₂FN₃O₃^.HCl
Molecular Weight:	395.86
Synonyms:	3-Quinolinecarboxylicacid,1-cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-,monohydrochloride (9CI);3-Quinolinecarboxylic acid,1-cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-,monohydrochloride, (?à)-;Grepafloxacin hydrochloride;OPC 17116;Raxar;Vaxar;dl-Grepafloxacinhydrochloride;
Boiling Point:	626.7 °C at 760 mmHg
Flash Point:	332.8 °C
PSA:	74.57000
LogP:	3.47600

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Specification

The Grepafloxacin hydrochloride with the CAS number 161967-81-3 is also called 3-Quinolinecarboxylicacid,1-cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-,hydrochloride (1:1). The IUPAC name is 1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid hydrochloride. Its molecular formula is C₁₉H₂₂FN₃O₃^.HCl.

The properties of the chemical are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 53.09 Å²; (7)Flash Point: 332.8 °C; (8)Enthalpy of Vaporization: 97.51 kJ/mol; (9)Boiling Point: 626.7 °C at 760 mmHg; (10)Vapour Pressure: 1.43×10^-16 mmHg at 25°C.

Uses: This chemical can react with methanol to prepare 1-cyclopropyl-6-fluoro-5-methyl-7-(3-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid methyl ester. This reaction needs reagent SOCl₂ at heating condition. The reaction time is 4.0 hours. The yield is 77%.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(O)\C2=C\N(c1cc(c(F)c(c1C2=O)C)N3CC(NCC3)C)C4CC4
(2)InChI: InChI=1/C19H22FN3O3.ClH/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12;/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26);1H
(3)InChIKey: IEPMBYOIQGCVHO-UHFFFAOYAR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
monkey	LD50	intravenous	> 100mg/kg (100mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 464, 1995.
monkey	LD50	oral	> 2gm/kg (2000mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" GASTROINTESTINAL: NAUSEA OR VOMITING	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 464, 1995.
mouse	LD50	intravenous	69200ug/kg (69.2mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 464, 1995.
mouse	LD50	oral	3900mg/kg (3900mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 464, 1995.
mouse	LD50	subcutaneous	> 2gm/kg (2000mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 464, 1995.
rat	LD50	intravenous	152mg/kg (152mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 464, 1995.
rat	LD50	oral	3029mg/kg (3029mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 464, 1995.
rat	LD50	subcutaneous	> 2gm/kg (2000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 464, 1995.