CAS RN: 1260023-79-7
3-Choloro-4-isoproxyphenylboronic acid pinacol ester
- Product code: SSC-031505
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 | Shanghai | Inquiry |
1260023-79-7 / 2-(3-chloro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1260023-79-7
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)OC(C)C)Cl
InChI
InChI=1S/C15H22BClO3/c1-10(2)18-13-8-7-11(9-12(13)17)16-19-14(3,4)15(5,6)20-16/h7-10H,1-6H3
InChIKey
ZEXZSHQHMWCQCI-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
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