AG003S60

151767-02-1 | Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1)

AG003S60

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CAS Number	151767-02-1
Catalog Number	AG003S60(AGN-PC-0Q66SE)
Chemical Name	Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1)
EC Number	604-813-7
IUPAC Name	sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
InChI	InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1
InChI Key	LBFBRXGCXUHRJY-HKHDRNBDSA-M
MDL Number	MFCD20527317
Molecular Formula	C35H35ClNNaO3S
Molecular Weight	608.1651
SMILES	O=C([O-])CC1(CS[C@@H](C2=CC=CC(/C=C/C3=NC4=CC(Cl)=CC=C4C=C3)=C2)CCC5=CC=CC=C5C(C)(O)C)CC1.[Na+]
UNII	U1O3J18SFL
Synonyms	MK 0476, MK-0476, montelukast, montelukast sodium, Singulair, sodium 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropylacetate, MONTELUKAST SODIUM, 151767-02-1, Singulair, Montair, Montelukast (sodium), Montelukast sodium salt, UNII-U1O3J18SFL, Montelukast sodium [USAN], MONTELUKAST Na, MK 476, MK-476, MK-0476, U1O3J18SFL, CHEBI:6993, CPD000469188, MK 0476, DSSTox_CID_26450, DSSTox_RID_81624, DSSTox_GSID_46450, Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, sodium salt (1:1), Sodium 1-((((R)-m-((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate, Kokast, MLS001304727, Cyclopropaneacetic acid, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, monosodium salt, Cyclopropaneacetic acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, sodium salt, (R-(E))-, CAS-151767-02-1, SMR000469188, Kipres, Lukasm, montelukast-sodium, Singulair (TN), MK-476, Singulair, sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate, Montelukast sodium, 98%, NCGC00164568-01, C35H35ClNO3S.Na, SCHEMBL9414, SCHEMBL9415, MLS001424198, CYC099, CHEMBL1200681, DTXSID8046450, AOB6098, LBFBRXGCXUHRJY-HKHDRNBDSA-M, Montelukast sodium (JP17/USAN), HMS2051F18, HMS2235H19, ACT06295, AMX10104, Tox21_112197, AN-380, CM0155, MFCD00931431, s4211, AKOS015833416, AKOS015994699, AKOS032949734, Tox21_112197_1, ACN-052465, AM62787, BCP9000959, CCG-101049, CS-0548, KS-1087, NC00299, RL01936, NCGC00164568-04, BC201069, HY-13315, SAM001246657, LS-173407, FT-0082752, M2340, SW197679-2, 2-[1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetate; sodium, D00529, 176636-EP2287154A1, J-008841, J-522711, L-706631, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium salt, 1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid sodium salt, 1-[[[(R)-1-[3-[2-(7-Chloro-2-quinolyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-1-cyclopropaneacetic acid sodium salt, 1-[1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid Sodium Salt, Cyclopropaneacetic acid,1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,sodium salt, sodium (R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetate, sodium {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate, Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate, sodium 1-[[[(1R)-1-[3-[(1E)-2-(7-chloroquinoline-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetate, sodium 2-(1-((((R)-1-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetate, sodium 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate, montelukast, Singular, Montelukast sodoium, (S)-Montelukast Sodium, C35H36ClNO3S.Na, C35-H36-Cl-N-O3-S.Na, 151767-02-1 (sodium salt), CID5281041, CS-O-01855, CS-O-05826, B1792, na, sodium (R,S)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate,

Complexity	898
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Exact Mass	607.192g/mol
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	608.169g/mol
Monoisotopic Mass	607.192g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	98.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number