CAS RN: 137007-13-7
COPPER I HEXAFLUOROPENTANEDIONATE-2-BUTYNE COMPLEX
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260422 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS137007-13-7
- Purity/Analytical Methods: >99.0%
137007-13-7 / but-2-yne;copper;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one
Basic Information
CAS
137007-13-7
Multi CAS
No
Molecular Formula
C9H8CuF6O2
Molecular Weight
325.690000
Exact Mass
324.972446
SMILES
CC#CC.C(=C(/C(F)(F)F)\O)\C(=O)C(F)(F)F.[Cu]
InChI
InChI=1S/C5H2F6O2.C4H6.Cu/c6-4(7,8)2(12)1-3(13)5(9,10)11;1-3-4-2;/h1,12H;1-2H3;/b2-1-;;
InChIKey
GTJJVGQJRXDNST-UAIGNFCESA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.95
TPSA
37.3
LogP / Solubility
WLOGP
3.15
MLOGP
2.79
XLogP3
3.15
Consensus LogP
3.03
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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