Tomelukast

Catalog Number	ACM88107102-1
CAS	88107-10-2
Synonyms	LY 171883
IUPAC Name	1-[2-Hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone
Molecular Weight	318.37
Molecular Formula	C16H22N4O3
Canonical SMILES	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2
InChI	InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
InChI Key	MWYHLEQJTQJHSS-UHFFFAOYSA-N
Melting Point	117-119 °C
Purity	98%+
Complexity	369
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	318.16919058
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Monoisotopic Mass	318.16919058
Physical State	Solid
Rotatable Bond Count	9
Topological Polar Surface Area	101 Ų

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