Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
165612-94-2 / BIS(PENTAFLUOROPHENYL)BORANE
Basic Information
CAS
165612-94-2
Multi CAS
No
Molecular Formula
C12BF10
Molecular Weight
344.920000
Exact Mass
344.993337
SMILES
[B](C1=C(C(=C(C(=C1F)F)F)F)F)C2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C12BF10/c14-3-1(4(15)8(19)11(22)7(3)18)13-2-5(16)9(20)12(23)10(21)6(2)17
InChIKey
RMVKLSURSIYQTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
10
Molar refractivity
57.49
TPSA
0.0000
LogP / Solubility
WLOGP
2.73
MLOGP
2.42
XLogP3
2.73
Consensus LogP
2.63
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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