CAS RN: 2304633-89-2
1-Isobutyl-3-(trifluoroMethyl)pyrazole-5-boronic acid
- Product code: SSC-111903
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2304633-89-2 / [1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
Basic Information
CAS
2304633-89-2
Multi CAS
No
Molecular Formula
C8H12BF3N2O2
Molecular Weight
236.000000
Exact Mass
236.094392
SMILES
B(C1=CC(=NN1CC(C)C)C(F)(F)F)(O)O
InChI
InChI=1S/C8H12BF3N2O2/c1-5(2)4-14-7(9(15)16)3-6(13-14)8(10,11)12/h3,5,15-16H,4H2,1-2H3
InChIKey
QJDOHYFNMVCNKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.89
TPSA
58.28
LogP / Solubility
WLOGP
0.24
MLOGP
0.21
XLogP3
0.24
Consensus LogP
0.23
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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