CAS RN: 23670-45-3
Bis(t-butylacetoacetato)copper(II)
Product Availability
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8 package records8 with current stock2 grade groups
- Product code: starshine_CAS23670-45-3
- Purity/Analytical Methods: >99.0%
23670-45-3 / bis(tert-butyl 3-hydroxybut-2-enoate);copper
Basic Information
CAS
23670-45-3
Multi CAS
No
Molecular Formula
C16H28CuO6
Molecular Weight
379.940000
Exact Mass
379.118186
SMILES
CC(=CC(=O)OC(C)(C)C)O.CC(=CC(=O)OC(C)(C)C)O.[Cu]
InChI
InChI=1S/2C8H14O3.Cu/c2*1-6(9)5-7(10)11-8(2,3)4;/h2*5,9H,1-4H3;
InChIKey
DXRDXEFLVDSSAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.46
TPSA
93.06
LogP / Solubility
WLOGP
3.58
MLOGP
3.17
XLogP3
3.58
Consensus LogP
3.44
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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