[ CAS No. 100986-85-4 ] {[proInfo.proName]}

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Quality Control of [ 100986-85-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 100986-85-4 ]

SDS Specification

Alternatived Products of [ 100986-85-4 ]

Product Details of [ 100986-85-4 ]

CAS No. :	100986-85-4	MDL No. :
Formula :	C₁₈H₂₀FN₃O₄	Boiling Point :	-
Linear Structure Formula :	HOOCNC₉H₂(CH(CH₃)CH₂O)OFN(CH₂CH₂)₂NCH₃	InChI Key :	GSDSWSVVBLHKDQ-JTQLQIEISA-N
M.W :	361.37	Pubchem ID :	149096
Synonyms :	(-)-Ofloxacin;MP-376;Levofloxacin, Levaquin, Tavanic, Iquix, Quixin;Fluoroquinolone	Chemical Name :	(S)-9-Fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid

Calculated chemistry of [ 100986-85-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.83
TPSA :	75.01 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	3.72 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	68.6 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.356 mg/ml ; 0.000986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.63

Safety of [ 100986-85-4 ]

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P280-P301+P312-P302+P352	UN#:	N/A
Hazard Statements:	H302-H317-H334	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 100986-85-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 100986-85-4 ]

[ 100986-85-4 ] Synthesis Path-Downstream 1~13

1
copper(II) choride dihydrate [ No CAS ]
[ 100986-85-4 ]
[ 2848-01-3 ]
C₃₃H₃₃CuFN₃O₆P*H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
54.2%	With sodium methylate; In methanol; for 3h;pH Ca. 6.8;Reflux;	General procedure: Methanolic solution of CuCl2 2H2O (1.5 mmol) was added to a methanolic solution of 3-(diphenylphosphino)-propionic acid (L) (1.5 mmol) followed by the addition of a previously prepared methanolic solution of sparfloxacin (SFLH) (1.5 mmol) in presence of CH3ONa (1.5 mmol). The pH of the reaction mixture was adjusted to ～6.8. The resulting solution was refluxed for 3 h on a water bath, followed by concentrating to half of its volume. A fine, green amorphous product obtained was washed with ether/hexane/chloroform and dried in vacuum desiccators. The proposed reaction for the synthesis of complexes is shown in scheme 1 .

Reference： [1]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2015,vol. 136,p. 1881 - 1892

2
oxovanadium(IV) sulfate [ No CAS ]
[ 100986-85-4 ]
[ 2848-01-3 ]
C₃₃H₃₃FN₃O₇PV [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64.26%	In methanol; for 10h;pH Ca. 6.8;Reflux;	General procedure: To a hot solution of VOSO4 (2) (5 mmol) in MeOH(25.0 mL), previously prepared methanolic solution ofligand 3-(diphenylphosphino)-propionic acid (1) (5 mmol)was added, with constant stirring. Then, alkaline methanolicsolution of ciprofloxacin (5 mmol) was added. The pH of thereaction mixture was adjusted to*6.8. The resulting greensolution was refluxed for 10 h and concentrated under vacuum.Upon addition of Et2O, a green solid precipitate wasobtained, which was collected by filtration, washed withEt2O and dried in vacuo (Gajera et al., 2015). General synthesisof complexes is shown in Scheme 1. Yield: 62.61 %.M.P:[300. Anal. Calcd (%). for C32H33FN3O6PV: C, 58.54;H, 5.07; N, 6.40; V, 7.76. Found (%): C, 58.24; H, 4.76; N,6.89; V, 7.26. UV-VIS in DMSO [kmax/nm (e/M-1 cm-1)]:421 (23,729), 584 (17,100), 807 (12,391). FT-IR: tmax(cm-1) m(C=O)pyridone 1628, m(CO2)asym 1586, m(CO2)-sym 1384, m = m(CO2)asym-m(CO2)sym = 202, m(V=O)952, m(M-O) 513 cm-1. ESI-MS (m/z):654.62 [M?].

Reference： [1]Medicinal Chemistry Research,2016,vol. 25,p. 526 - 537

3
[ 100986-85-4 ]
[ 125238-99-5 ]
C₂₂H₂₉FN₆O₄ [ No CAS ]