CAS RN: 1983152-93-7
1H-Pyrazole, 3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
- Product code: SSC-093449
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 | Shanghai | Inquiry |
1983152-93-7 / 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Basic Information
CAS
1983152-93-7
Multi CAS
No
Molecular Formula
C9H14BClN2O2
Molecular Weight
228.480000
Exact Mass
228.083686
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(NN=C2)Cl
InChI
InChI=1S/C9H14BClN2O2/c1-8(2)9(3,4)15-10(14-8)6-5-12-13-7(6)11/h5H,1-4H3,(H,12,13)
InChIKey
OVUJXGLYZQNLOW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.31
TPSA
47.14
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-3.15
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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