CAS RN: 2684308-79-8
1H-Pyrazole, 1-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
- Product code: SSC-125184
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2684308-79-8 / 1-methyl-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Basic Information
CAS
2684308-79-8
Multi CAS
No
Molecular Formula
C16H21BN2O2
Molecular Weight
284.200000
Exact Mass
284.169608
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2)C)C3=CC=CC=C3
InChI
InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)13-11-18-19(5)14(13)12-9-7-6-8-10-12/h6-11H,1-5H3
InChIKey
ILZWJQFSUBJUHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
84.36
TPSA
36.28
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.39
Consensus LogP
2.3
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
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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