[ CAS No. 123447-62-1 ] {[proInfo.proName]}

Name: 123447-62-1|6-Fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)piperazin-1-yl)-4-oxo-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid|98%
Brand: Ambeed
SKU: A151816
Price: 6.0 USD
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2D 3D

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Quality Control of [ 123447-62-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 123447-62-1 ]

SDS Specification

Alternatived Products of [ 123447-62-1 ]

Product Details of [ 123447-62-1 ]

CAS No. :	123447-62-1	MDL No. :	MFCD00864847
Formula :	C₂₁H₂₀FN₃O₆S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWNMXPDKBYZCOO-UHFFFAOYSA-N
M.W :	461.46	Pubchem ID :	65947
Synonyms :	NM441;AF 3013

Calculated chemistry of [ 123447-62-1 ]

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.51
TPSA :	134.43 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.175 mg/ml ; 0.00038 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.175 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.0096 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.15

Safety of [ 123447-62-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 123447-62-1 ]

* 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.

Upstream synthesis route of [ 123447-62-1 ]
Downstream synthetic route of [ 123447-62-1 ]

[ 123447-62-1 ] Synthesis Path-Upstream 1~15

1
[ 80715-22-6 ]
[ 112984-60-8 ]
[ 123447-62-1 ]

Yield	Reaction Conditions	Operation in experiment
95.4%	With potassium hydrogencarbonate In N,N-dimethyl-formamide at 0℃; for 5 h; Large scale	the reaction vessel in step (3) obtained in prulifloxacin crude acetonitrile and 358L stirred heated to reflux to dissolve transparent, coolish, adding 0. 05kg charcoal, keep stirring under reflux for 30 minutes, filtered hot and the filtrate was natural cooled to room temperature and crystallization, through chilled water cooling crystallization overnight, centrifugation, washing the filter cake with a small amount of acetonitrile frozen crystal, drying, 80 ° C and dried under vacuum to dryness to give prulifloxacin finished 8. 73kg, yield (mole ) 92.4percent, purity 99.5percent 7. 0kg adding the compound of formula (III) in a reaction vessel, 2. 31kg potassium bicarbonate and 42L N, N- dimethylformamide, cooling down to 4 ° C, was added dropwise at a concentration of 0. 6kg / L of formula ( V) DMF solution of compound 12. 3L, controlling the internal temperature 4 ° C, dropwise Bi, 4 ° C with stirring, and the reaction time was 5.5 hours, the reaction solution was poured into ice water with stirring, and stirred for 0.5 hours, the crystals were collected by filtration, the filter cake washed with water until neutral, drained, 60~70 ° C hot air circulation drying, a compound of formula (I) prulifloxacin crude 9. 34kg, yield (moles) 96.8 percent, purity 92.6percent; (4) was added to the reaction vessel in step (3) obtained in prulifloxacin crude acetonitrile and 358L stirred heated to reflux to dissolve transparent, coolish, adding 0. 05kg activated carbon, insulation was stirred at reflux for 30 minutes, filtered hot and the filtrate cooled to room temperature crystallization, crystallization through the chilled water cooling overnight, centrifugation, washing the filter cake with a small amount of acetonitrile frozen crystal, drying, 80 ° C under vacuum to dryness to give Cape Lu Lisha star finished 8. 94kg, yield (mol) of 95.4percent, a purity of 99.7percent

Reference： [1] Patent: CN103113392, 2016, B, . Location in patent: Paragraph 0044; 0058; 0059; 0060
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[3] Patent: WO2008/59512, 2008, A1, . Location in patent: Page/Page column 8
[4] Patent: WO2008/111016, 2008, A1, . Location in patent: Page/Page column 5
[5] Patent: WO2012/1357, 2012, A1, . Location in patent: Page/Page column 22-23

2
[ 113028-17-4 ]
[ 123447-62-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[2] Patent: WO2012/1357, 2012, A1,

3
[ 113028-75-4 ]
[ 123447-62-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738

4
[ 144514-15-8 ]
[ 123447-62-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738

5
[ 3863-11-4 ]
[ 123447-62-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738

6
[ 84339-06-0 ]
[ 123447-62-1 ]