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Paclobutrazol

CAT: 1489-P8790-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:1489-P8790-01Size:100 g
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CAS Number
76738-62-0
Purity
> 95%

Chemical Information

Paclobutrazol

(S,S)-paclobutrazol is a 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have S configuration. It is an enantiomer of a (R,R)-paclobutrazol.

CAS Number76738-62-0
PubChem CID73671
IUPAC Name(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
Molecular FormulaC15H20ClN3O
Molecular Weight293.79
XLogP3.2
Topological Polar Surface Area50.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count20
Formal Charge0
Complexity300
SMILES
CC(C)(C)[C@@H]([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
InChI
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1
InChIKey
RMOGWMIKYWRTKW-UONOGXRCSA-N
Chemical Structure
2D Structure
2D structure of Paclobutrazol
CAS: 76738-62-0
CID: 73671
Formula: C15H20ClN3O
MW: 293.79
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.79
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass293.1294900
Monoisotopic Mass293.1294900
Topological Polar Surface Area50.9 Ų
Heavy Atom Count20
Formal Charge0
Complexity300
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
RG-A260899-01Paclobutrazol

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