Name: Nadifloxacin
SKU: 124858-35-1

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Basic Information

Molecular Structure:
CAS No.:	124858-35-1
Name:	Nadifloxacin
Article Data:	2

Formula:	C₁₉H₂₁FN₂O₄
Molecular Weight:	360.385
Synonyms:	1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-, (±)-;Jinofloxacin;OPC 7251;
EINECS:	638-863-6
Density:	1.467 g/cm³
Melting Point:	245-247 °C
Boiling Point:	624.891 °C at 760 mmHg
Flash Point:	331.722 °C
Appearance:	off-white crystalline solid
PSA:	82.77000
LogP:	2.37210

Synthetic route

: 5382-16-1
4-HYDROXYPIPERIDINE

: 77483-92-2
9-fluoro-8-bromo-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid

: 124858-35-1
nadifloxacin

Conditions

Conditions	Yield
In N,N,N,N,N,N-hexamethylphosphoric triamide at 160℃; for 7h;	25%

: 1128-61-6
6-fluoro-2-methyl-quinoline

: 124858-35-1
nadifloxacin

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 87 percent / Br2, Ag2SO4, cc H2SO4, / 1 h 2: 68 percent / H2, / PtO2, / acetic acid / Ambient temperature 3: 2.) PPA, 3.) cc HCl, / 1.) 150 deg C, 1 h, 2.) 150 deg C, 30 min, 3.) AcOH, H2O, reflux, 2 h, 4: 25 percent / hexamethylphosphoric acid triamide / 7 h / 160 °C View Scheme

: 80290-18-2
5-bromo-6-fluoro-2-methylquinoline

: 124858-35-1
nadifloxacin

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 68 percent / H2, / PtO2, / acetic acid / Ambient temperature 2: 2.) PPA, 3.) cc HCl, / 1.) 150 deg C, 1 h, 2.) 150 deg C, 30 min, 3.) AcOH, H2O, reflux, 2 h, 3: 25 percent / hexamethylphosphoric acid triamide / 7 h / 160 °C View Scheme

: 79085-71-5
5-bromo-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline

: 124858-35-1
nadifloxacin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2.) PPA, 3.) cc HCl, / 1.) 150 deg C, 1 h, 2.) 150 deg C, 30 min, 3.) AcOH, H2O, reflux, 2 h, 2: 25 percent / hexamethylphosphoric acid triamide / 7 h / 160 °C View Scheme

: 124858-35-1
nadifloxacin

: 74-88-4
methyl iodide

: 129672-74-8
methyl-9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidyl)-5-methyl-1-oxo-1H,5H-benzoquinolizine-2-carboxylate

Conditions

Conditions	Yield
With potassium hydroxide In N,N,N,N,N,N-hexamethylphosphoric triamide; ethanol at 60℃; for 1.5h;	91%

: 1201939-89-0
4-((6,7-dimethoxyquinazolin-4-yl)oxy)-3-fluoroaniline

: 124858-35-1
nadifloxacin

: N-(4-((6,7-dimethoxyquinazolin-4-yl)oxy)-3-fluorophenyl)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxamide

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃;	70%

: 124858-35-1
nadifloxacin

: 64-19-7
acetic acid

: 81962-90-5
8-(4-acetoxy-1-piperidyl)-9-fluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzoquinolizine-2-carboxylic acid

Conditions

Conditions	Yield
With sulfuric acid In dichloromethane for 5h; Heating;	57%

: 124858-35-1
nadifloxacin

: 80441-55-0
6-(S-tritylmercapto)hexanoic acid

: 1398623-75-0
C44H45FN2O5S

Conditions

Conditions	Yield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 22℃; for 13h; Inert atmosphere;	24%

: 124858-35-1
nadifloxacin

: 130539-79-6
9-fluoro-6,7-dihydro-5-methyl-8-(4-sulfoxy-1-piperidyl)-1-oxo-1H,5H-benzoquinolizine-2-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 91 percent / 85percent potassium hydroxide / hexamethylphosphoric acid triamide; ethanol / 1.5 h / 60 °C 2: 1) chlorosulfonic acid / 1) 50-55 deg C, 30 min, 2a) 50-55 deg C, 6 h, 2b) r.t., overnight 3: 38 percent / 0.1N KOH / methanol View Scheme

: 124858-35-1
nadifloxacin

: 130539-78-5
pyridinium 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidyl)-2-methoxycarbonyl-5-methyl-1-oxo-1H,5H-benzoquinolizine sulfate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 91 percent / 85percent potassium hydroxide / hexamethylphosphoric acid triamide; ethanol / 1.5 h / 60 °C 2: 1) chlorosulfonic acid / 1) 50-55 deg C, 30 min, 2a) 50-55 deg C, 6 h, 2b) r.t., overnight View Scheme

Raw Materials

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Standards and Recommendations

Following a single topical application of 10gm nadifloxacin 1% cream to normal human back skin, the highest plasma concentration was determined to be 107ng./ml with an elimination half-life of 19.4 hours. Approximately 0.09% of the administered dose was excreted in the urine over 48 hours post- dosing. The plasma concentration reached a steady state on Day 5 of repeated administration study when nadifloxacin 1% cream was applied at 5 gm twice daily to normal healthy individuals for a period of 7 days. The plasma concentration reached a peak of 4.1 ng/ml at 8 hours post-final dosing with an elimination half-Life of 23.2 hours. The urinary excretion rate reached 0.16% on Day 7.

Specification

The Nadifloxacin, with the CAS registry number 124858-35-1, is also known as 1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-, (±)-. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₉H₂₁FN₂O₄ and molecular weight is 360.38. What's more, its systematic name is 9-Fluoro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid. This chemical is a topical fluoroquinolone antibiotic for the treatment of acne vulgaris. It is also used to treat bacterial skin infections.

Physical properties of Nadifloxacin are: (1)ACD/LogP: 2.491; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 26.17; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 306.78; (8)ACD/KOC (pH 7.4): 8.90; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 81.08 Å²; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 91.62 cm³; (15)Molar Volume: 245.686 cm³; (16)Polarizability: 36.321×10^-24cm³; (17)Surface Tension: 71.7 dyne/cm; (18)Density: 1.467 g/cm³; (19)Flash Point: 331.722 °C; (20)Enthalpy of Vaporization: 97.264 kJ/mol; (21)Boiling Point: 624.891 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C2=C\N4c1c(c(c(F)cc1C2=O)N3CCC(O)CC3)CCC4C
(2)Std. InChI: InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)
(3)Std. InChIKey: JYJTVFIEFKZWCJ-UHFFFAOYSA-N

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Standards and Recommendations

Specification