AG000GAW

115103-85-0 | Propanoic acid, 3-[[[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-, sodium salt, (E)- (9CI)

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CAS Number	115103-85-0
Catalog Number	AG000GAW(AGN-PC-0P752H)
Chemical Name	Propanoic acid, 3-[[[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-, sodium salt, (E)- (9CI)
IUPAC Name	sodium;3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate
InChI	InChI=1S/C26H27ClN2O3S2.Na/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22;/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32);/q;+1/p-1/b10-6+;
InChI Key	XNAYQOBPAXEYLI-AAGWESIMSA-M
MDL Number	MFCD00878420
Molecular Formula	C26H26ClN2NaO3S2
Molecular Weight	537.0690
SMILES	O=C([O-])CCSC(C1=CC=CC(/C=C/C2=NC3=CC(Cl)=CC=C3C=C2)=C1)SCCC(N(C)C)=O.[Na+]
Synonyms	(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-dimethylamino-3-oxopropyl)thio)methyl)thiopropanoic acid, L 660,711, L 660711, L-660711, MK 0571, MK 0679, MK 571, MK-0571, MK-0679, MK-571, MK-679, MK571 cpd, verlukast, verlukast, (R-(E))-isomer, 115103-85-0, Verlukast sodium, MK-571 sodium, MK571, MK-571, MK-571 (sodium salt), MK571, Sodium Salt, L 660711, Sodium Salt, L660711, MK-571 sodium salt hydrate, MK-0679 sodium salt, CHEMBL89768, (E)-3-[[[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-[[3-dimethylamino)-3-oxopropyl]thio]methyl]thio]-propanoic Acid, Sodium Salt, Sodium 3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate, NCGC00163509-01, 115104-28-4, L-660771, 5-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-8-dimethylcarbamyl-4,6-dithiaoctanoic acid sodium salt, MK571 sodiuM salt, MK-571 sodium salt, L-660711 sodium salt, DSSTox_CID_26358, DSSTox_RID_81560, DSSTox_GSID_46358, MK-571.Na, DTXSID5046358, HMS3649C10, Verlukast sodium; MK-571 sodium, BCP17187, EX-A2327, Tox21_112060, BN0750, HY-19989A, s8126, AKOS022185251, CS-5525, RT-013913, CAS-115103-85-0, M02132, J-003253, Propanoic acid, 3-[[[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-, sodium salt, (E)- (9CI), Sodium (E)-3-(((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoate, UNII-4238L635XD, MK 571, UNII-Q8W8588793, 4238L635XD, CID9937027, CID 9937027, L-660711,

Complexity	700
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	536.097g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	537.065g/mol
Monoisotopic Mass	536.097g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	124A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number