CAS No.13997-19-8,Nequinate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	13997-19-8
Name:	Nequinate

Formula:	C₂₂H₂₃NO₄
Molecular Weight:	365.43
Synonyms:	3-Quinolinecarboxylicacid, 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-, methyl ester (8CI);7-Benzyloxy-6-butyl-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid methyl ester;AY 20385;ICI 55052;Mequinate;Methyl7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-3-quinoline carboxylate;Methyl7-(benzyloxy)-6-n-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate;Methylbenzoquate;Neqoinate;Nequinate;Statil;Statoquate;Tranil;3-Methoxycarbonyl-6-n-butyl-7-benzyloxy-4-oxoquinoline;3-quinolinecarboxylic acid, 6-butyl-1,4-dihydro-4-oxo-7-(phenylmethoxy)-, methyl ester;7-(Benzyloxy)-6-n-butyl-3-methoxycarbonyl-4-quinolone;methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate;
EINECS:	237-796-6
Density:	1.185 g/cm³
Melting Point:	287.5oC
Boiling Point:	520.7 °C at 760 mmHg
Flash Point:	268.7 °C
Appearance:	Light yellow, odorless powder.
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	26
PSA:	68.39000
LogP:	4.23630

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Specification

The Nequinate, with the CAS registry number 13997-19-8 and EINECS registry number 237-796-6, has the IUPAC name of methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate. It is usually used coccidiostatic drugs of quinolines, and it is very harmful if swallowed. The molecular formula of this chemical is C₂₂H₂₃NO₄.

The physical properties of Nequinate are as following: (1)ACD/LogP: 6.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.01; (4)ACD/LogD (pH 7.4): 6.01; (5)ACD/BCF (pH 5.5): 21780.65; (6)ACD/BCF (pH 7.4): 21781.44; (7)ACD/KOC (pH 5.5): 44337.62; (8)ACD/KOC (pH 7.4): 44339.23; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 102.43 cm³; (15)Molar Volume: 308.2 cm³; (16)Polarizability: 40.6×10^-24cm³; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.185 g/cm³; (19)Flash Point: 268.7 °C; (20)Enthalpy of Vaporization: 79.38 kJ/mol; (21)Boiling Point: 520.7 °C at 760 mmHg; (22)Vapour Pressure: 6.05E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\3c2c(cc(OCc1ccccc1)c(c2)CCCC)N/C=C/3C(=O)OC
(2)InChI: InChI=1/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
(3)InChIKey: NNOPDLNHPOLRRE-UHFFFAOYAO