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Montelukast (3S) -Hydroxy Propanol

CAT: 1596-AR-M03469-01Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M03469-01Size:100 Units
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CAS Number
142569-70-8
Synonyms
(S) -2- (2- (3- (2- (7-Chloro-2-quinolinyl) -ethenylphenyl) -3-hydroxypropyl) phenyl) -2-propanol ; (S) -1- (3- (2- (7-Chloro-2-quinolinyl) ethenyl) phenyl) -3- (2- (1-hydroxy-1-methylethyl) -phenyl) propanol ;2-[ (3S) - (2- (7-Chloro-2-quinolinyl) - ethenyl-phenyl) -3-hydroxy-propyl) ] phenyl) -2-propanol
Molecular Formula
C29H28ClNO2
Molecular Weight
458
API Name
Montelukast

Chemical Information

Montelukast alcohol

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CAS Number142569-70-8
PubChem CID11612270
IUPAC Name(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
Molecular FormulaC29H28ClNO2
Molecular Weight458.0
XLogP6.3
Topological Polar Surface Area53.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity637
SMILES
CC(C)(C1=CC=CC=C1CC[C@@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)O)O
InChI
InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m0/s1
InChIKey
ZSHIDKYITZZTLA-FCPABOFRSA-N
Chemical Structure
2D Structure
2D structure of Montelukast alcohol
CAS: 142569-70-8
CID: 11612270
Formula: C29H28ClNO2
MW: 458.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.0
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass457.1808568
Monoisotopic Mass457.1808568
Topological Polar Surface Area53.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity637
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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