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CAS 2081-12-1 ZIRCONIUM(IV) TERT-BUTOXIDE molecular structure lightbox
CAS RN: 2081-12-1

ZIRCONIUM(IV) TERT-BUTOXIDE

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  • Product code: starshine_CAS2081-12-1
  • Purity/Analytical Methods: >99.0%
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2081-12-1 / tetrakis(2-methylpropan-2-ol);zirconium

Standard CAS: 2081-12-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2081-12-1
Multi CAS
No
Molecular Formula
C16H40O4Zr
Molecular Weight
387.710000
Exact Mass
386.197359
SMILES
CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.[Zr]
InChI
InChI=1S/4C4H10O.Zr/c4*1-4(2,3)5;/h4*5H,1-3H3;
InChIKey
WRMYASGYMABHCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
87.89
TPSA
80.92

LogP / Solubility

WLOGP
3.11
MLOGP
2.76
XLogP3
3.11
Consensus LogP
2.99
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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