CAS RN: 1086111-17-2
1H-Pyrazole, 5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250628 | 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1086111-17-2
- Purity/Analytical Methods: >99.0%
1086111-17-2 / 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | RefChem:492233
Basic Information
CAS
1086111-17-2
Multi CAS
Yes
Molecular Formula
C9H15BN2O2
Molecular Weight
194.040000
Exact Mass
194.122658
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=NN2
InChI
InChI=1S/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h5-6H,1-4H3,(H,11,12)
InChIKey
KWLOIDOKWUESNM-UHFFFAOYSA-N
Synonyms
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
RefChem:492233
677-031-7
811-313-4
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.3
TPSA
47.14
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
0.71
Consensus LogP
0.68
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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