![CAS 1207961-49-6 2-(4-Chloro-2-Methoxy-6-Methyl-Phenyl)-4,4,5,5-Tetramethyl-[1,3,2]Dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1207961-49-6.gif)
CAS RN: 1207961-49-6
2-(4-Chloro-2-Methoxy-6-Methyl-Phenyl)-4,4,5,5-Tetramethyl-[1,3,2]Dioxaborolane
- Product code: SSC-022070
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1207961-49-6 / 2-(4-chloro-2-methoxy-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(4-chloro-2-methoxy-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | MFCD18383892 | (4-Chloro-2-methoxy-6-methylphenyl)boronic acid pinacol ester
Basic Information
CAS
1207961-49-6
Multi CAS
No
Molecular Formula
C14H20BClO3
Molecular Weight
282.570000
Exact Mass
282.119402
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2C)Cl)OC
InChI
InChI=1S/C14H20BClO3/c1-9-7-10(16)8-11(17-6)12(9)15-18-13(2,3)14(4,5)19-15/h7-8H,1-6H3
InChIKey
KGUUEDHYGGLXHK-UHFFFAOYSA-N
Synonyms
2-(4-chloro-2-methoxy-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
MFCD18383892
(4-Chloro-2-methoxy-6-methylphenyl)boronic acid pinacol ester
SCHEMBL13494621
SCHEMBL30916655
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
78.46
TPSA
27.69
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
2.96
Consensus LogP
2.84
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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