CAS RN: 1003846-21-6
1-(2-Tetrahydropyranyl)-1H-pyrazole-4-boronic acid pinacol ester
- Product code: SSC-000929
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: 1g, 5g, 10g, 25g, 100g, 500g
- Available purity: >95%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 5 In Stock | Shanghai | Inquiry |
| 10g | >95% | 5 In Stock | Beijing | Inquiry |
| 25g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 100g | >95% | 5 In Stock | Beijing | Inquiry |
| 500g | >95% | 0 Out of Stock | Shanghai | Inquiry |
1003846-21-6 / 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
DTXSID20679570 | 1-(Oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | RefChem:428110
Basic Information
CAS
1003846-21-6
Multi CAS
Yes
Molecular Formula
C14H23BN2O3
Molecular Weight
278.160000
Exact Mass
278.180173
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3CCCCO3
InChI
InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12/h9-10,12H,5-8H2,1-4H3
InChIKey
YYSLAWXDXHVRHU-UHFFFAOYSA-N
Synonyms
DTXSID20679570
1-(Oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
RefChem:428110
DTXCID30630319
817-729-2
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
76.78
TPSA
45.51
LogP / Solubility
WLOGP
1.88
MLOGP
1.67
XLogP3
1.88
Consensus LogP
1.81
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-3.08
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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