CAS No.147059-72-1,TROVAFLOXACIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	147059-72-1
Name:	TROVAFLOXACIN

Formula:	C₂₀H₁₅F₃N₄O₃
Molecular Weight:	416.359
Synonyms:	Trovafloxacin;Trovan;
Density:	1.612 g/cm³
Melting Point:	246 °C
Boiling Point:	630.5 °C at 760 mmHg
Flash Point:	335.1 °C
PSA:	101.45000
LogP:	2.65980

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Specification

This chemical is called Trovafloxacin [INN], and its CAS registry number is 147059-72-1. With the molecular formula of C₂₀H₁₅F₃N₄O₃, its molecular weight is 416.35. Additionally, its product category is API. Trovafloxacin [INN] is a broad spectrum antibiotic that inhibits the uncoiling of supercoiled DNA in various bacteria by blocking the activity of DNA gyrase and topoisomerase IV.

Other characteristics of the Trovafloxacin [INN] can be summarised as followings: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.3; (4)ACD/LogD (pH 7.4): -1.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 65.98 Å²; (13)Index of Refraction: 1.672; (14)Molar Refractivity: 96.76 cm³; (15)Molar Volume: 258.2 cm³; (16)Polarizability: 38.36×10^-24cm³; (17)Surface Tension: 71.5 dyne/cm; (18)Density: 1.612 g/cm³; (19)Flash Point: 335.1 °C; (20)Enthalpy of Vaporization: 98.02 kJ/mol; (21)Boiling Point: 630.5 °C at 760 mmHg; (22)Vapour Pressure: 9.21E-17 mmHg at 25°C.

Production method of this chemical: This chemical could be obtained by the reactants of 500mg 7 - chloro -1-- (2,4 - difluorophenyl) -7-- fluoro -1,4 - dihydro -4-- oxo -1,8 - quinoline -3-- carboxylic acid, 624mg (1α, 5α, 6α) -6 - amino -3-- azabicyclo [3.1.0] hexane xylene sulfonate, 0.6ml triethylamine and 5ml methanol. The yield is 75 %.

You can still convert the following datas into molecular structure:
1.SMILES: Fc1ccc(c(F)c1)N/3c2nc(c(F)cc2C(=O)C(\C(=O)O)=C\3)N5C[C@H]4C(N)[C@H]4C5
2.InChI: InChI=1/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?
3.InChIKey: WVPSKSLAZQPAKQ-SOSAQKQKBN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	intravenous	7mg/kg/2D-I (7mg/kg)	BLOOD: CHANGE IN CLOTTING FACTORS	Annals of Internal Medicine. Vol. 131, Pg. 72, 1999.
man	TDLo	oral	40mg/kg/4W-I (40mg/kg)	LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL" LIVER: OTHER CHANGES	New England Journal of Medicine. Vol. 342, Pg. 359, 2000.
women	TDLo	intravenous	12mg/kg/3D-I (12mg/kg)	BLOOD: CHANGE IN CLOTTING FACTORS	Annals of Internal Medicine. Vol. 131, Pg. 72, 1999.