![CAS 1315277-53-2 2-[2-(3-Chlorophenyl)ethyl]-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12704886.gif)
CAS RN: 1315277-53-2
2-[2-(3-Chlorophenyl)ethyl]-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane
- Product code: SSC-038661
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
1315277-53-2 / 2-[2-(3-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1315277-53-2
Multi CAS
No
Molecular Formula
C14H20BClO2
Molecular Weight
266.570000
Exact Mass
266.124488
SMILES
B1(OC(C(O1)(C)C)(C)C)CCC2=CC(=CC=C2)Cl
InChI
InChI=1S/C14H20BClO2/c1-13(2)14(3,4)18-15(17-13)9-8-11-6-5-7-12(16)10-11/h5-7,10H,8-9H2,1-4H3
InChIKey
WZAJMSPJXKZSTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
76.05
TPSA
18.46
LogP / Solubility
WLOGP
3.97
MLOGP
3.51
XLogP3
3.97
Consensus LogP
3.82
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
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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