CAS RN: 1040377-08-9
1-(2-(tetrahydro-2H-pyran-2-yloxy)ethyl)-1H-4-pyrazole boronic acid pinacol ester
- Product code: SSC-005812
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 5g, 10g, 1g, 25g, 100g
- Available purity: ≥95%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 2 In Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 2 In Stock | Shenzhen | Inquiry |
| 10g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 25g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 100g | ≥95% | 1 In Stock | Shanghai | Inquiry |
1040377-08-9 / 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol
DTXSID00671779 | 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethan-1-ol | 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-ol
Basic Information
CAS
1040377-08-9
Multi CAS
Yes
Molecular Formula
C11H19BN2O3
Molecular Weight
238.090000
Exact Mass
238.148873
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCO
InChI
InChI=1S/C11H19BN2O3/c1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15/h7-8,15H,5-6H2,1-4H3
InChIKey
QEHDAUWYRNEWBF-UHFFFAOYSA-N
Synonyms
DTXSID00671779
2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethan-1-ol
2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-ol
RefChem:1061144
DTXCID40622528
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.03
TPSA
56.51
LogP / Solubility
WLOGP
0.17
MLOGP
0.16
XLogP3
0.17
Consensus LogP
0.17
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
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)
-4.05
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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