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Montelukast alcohol

CAT: 0013-GTR19210511-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210511-01Size:25 mg
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Description
Montelukast alcohol
CAS Number
287930-77-2
Field of Research
Pharmacology & Drug Discovery
Smiles
C (=C/C1=CC ([C@H] (CCC2=C (C (C) (C) O) C=CC=C2) O) =CC=C1) \C3=NC4=C (C=C3) C=CC (Cl) =C4
Molecular Formula
C29H28ClNO2
Molecular Weight
457.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Montelukast alcohol

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CAS Number287930-77-2
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: 287930-77-2
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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