![CAS 2096998-40-0 2-(4-Chloro-3-isopropoxy-phenyl)-4,4,5,5-tetraMethyl-[1,3,2]dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096998-40-0.png)
CAS RN: 2096998-40-0
2-(4-Chloro-3-isopropoxy-phenyl)-4,4,5,5-tetraMethyl-[1,3,2]dioxaborolane
- Product code: SSC-099484
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
2096998-40-0 / 2-(4-chloro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2096998-40-0
Multi CAS
No
Molecular Formula
C15H22BClO3
Molecular Weight
296.600000
Exact Mass
296.135052
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)Cl)OC(C)C
InChI
InChI=1S/C15H22BClO3/c1-10(2)18-13-9-11(7-8-12(13)17)16-19-14(3,4)15(5,6)20-16/h7-10H,1-6H3
InChIKey
VZFSMLPKUXVFQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
82.93
TPSA
27.69
LogP / Solubility
WLOGP
3.43
MLOGP
3.03
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly 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)
-2.1
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
1.5
Customers Also Viewed
-
1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrrole-2,5-dione
- CAS RN: 2096998-42-2
- Product Code: starshine_CAS2096998-42-2
- Purity/Analytical method: >99.0%
-
JAK-IN-5
- CAS RN: 2096999-92-5
- Product Code: starshine_CAS2096999-92-5
- Purity/Analytical method: >99.0%
-
-
1-(4-chloro-3-fluoro-2-iodophenyl)-4-(trifluoromethyl)-1H-1,2,3-triazole
- CAS RN: 2097065-63-7
- Product Code: SSC-099492
-
3-Bromo-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid ethyl ester
- CAS RN: 2097068-59-0
- Product Code: starshine_CAS2097068-59-0
- Purity/Analytical method: >99.0%
-
1-tert-Butoxycarbonylamino-3,3-difluoro-cyclobutanecarboxylic acid methyl ester
- CAS RN: 2097068-68-1
- Product Code: SSC-099494
![CAS 2097068-59-0 3-Bromo-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2097068-59-0.png)
