CAS RN: 1105511-68-9
1-(Tetrahydropyran-2-yl)pyrazole-5-boronic acid
- Product code: SSC-011588
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 | Shenzhen | Inquiry |
1105511-68-9 / [2-(oxan-2-yl)pyrazol-3-yl]boronic acid
1-(Tetrahydropyran-2-yl)pyrazole-5-boronic acid | 1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-ylboronic acid | RefChem:428734
Basic Information
CAS
1105511-68-9
Multi CAS
No
Molecular Formula
C8H13BN2O3
Molecular Weight
196.010000
Exact Mass
196.101922
SMILES
B(C1=CC=NN1C2CCCCO2)(O)O
InChI
InChI=1S/C8H13BN2O3/c12-9(13)7-4-5-10-11(7)8-3-1-2-6-14-8/h4-5,8,12-13H,1-3,6H2
InChIKey
YRADCPLKXBTOTI-UHFFFAOYSA-N
Synonyms
1-(Tetrahydropyran-2-yl)pyrazole-5-boronic acid
1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-ylboronic acid
RefChem:428734
108-488-8
812-310-0
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
50.89
TPSA
67.51
LogP / Solubility
WLOGP
-0.74
MLOGP
-0.65
XLogP3
-0.74
Consensus LogP
-0.71
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.44
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
P264, P270, P301+P317, P330, and P501
Customers Also Viewed
-
![CAS 1105576-13-3 N-[(1R,2R)-2-aMino-1,2-diphenylethyl]-4-(trifluoroMethyl)-BenzenesulfonaMide molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
N-[(1R,2R)-2-aMino-1,2-diphenylethyl]-4-(trifluoroMethyl)-BenzenesulfonaMide
- CAS RN: 1105576-13-3
- Product Code: SSC-011591
-
-
-
3-Azetidineacetic acid, 3-aMino-1-[(1,1-diMethylethoxy)carbonyl]-, Methyl ester
- CAS RN: 1105662-89-2
- Product Code: SSC-011594
-
2,5-Diazaspiro[3.5]nonane-2-carboxylic acid, 6,8-dioxo-, 1,1-diMethylethyl ester
- CAS RN: 1105662-95-0
- Product Code: SSC-011595
-
(3-amino-oxetan-3-yl)-acetic acid methyl ester
- CAS RN: 1105662-99-4
- Product Code: SSC-011596
![CAS 1105576-13-3 N-[(1R,2R)-2-aMino-1,2-diphenylethyl]-4-(trifluoroMethyl)-BenzenesulfonaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1105576-13-3.gif)
![CAS 1105662-89-2 3-Azetidineacetic acid, 3-aMino-1-[(1,1-diMethylethoxy)carbonyl]-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1105662-89-2.gif)
![CAS 1105662-95-0 2,5-Diazaspiro[3.5]nonane-2-carboxylic acid, 6,8-dioxo-, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1105662-95-0.gif)
