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Montelukast impurity I

CAT: 0926-IM111856-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-IM111856-01Size:2 mg
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CAS Number
2045402-27-3
Synonyms
?-Hydroxy montelukast
Smiles
CC (C) (O) c1ccccc1CC[C@@H] (SCC2 (CC (=O) O) CC2) c3cccc (\C=C\c4ccc5ccc (Cl) cc5n4) c3
Molecular Formula
C35H36ClNO4S
Molecular Weight
602.18 g/mol
Controlled
No

Chemical Information

alpha Hydroxy montelukast
CAS Number2045402-27-3
PubChem CID70702423
IUPAC Name2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]-2-hydroxyacetic acid
Molecular FormulaC35H36ClNO4S
Molecular Weight602.2
XLogP7.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity925
SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)C(C(=O)O)O)O
InChI
InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-7-24(29)13-17-31(42-22-35(18-19-35)32(38)33(39)40)26-8-5-6-23(20-26)10-15-28-16-12-25-11-14-27(36)21-30(25)37-28/h3-12,14-16,20-21,31-32,38,41H,13,17-19,22H2,1-2H3,(H,39,40)/b15-10+/t31-,32?/m1/s1
InChIKey
QFJAHHNMKTWTGZ-DZAPPIOQSA-N
Chemical Structure
2D Structure
2D structure of alpha Hydroxy montelukast
CAS: 2045402-27-3
CID: 70702423
Formula: C35H36ClNO4S
MW: 602.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.2
XLogP37.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass601.2053575
Monoisotopic Mass601.2053575
Topological Polar Surface Area116 Ų
Heavy Atom Count42
Formal Charge0
Complexity925
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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