CAS RN: 1192548-08-5
2-(2-Fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- Product code: SSC-019758
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: 10g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1192548-08-5 / 2-(2-fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(2-fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | MFCD18384075 | 2-Fluoro-3-methylbenzeneboronic acid pinacol ester
Basic Information
CAS
1192548-08-5
Multi CAS
Yes
Molecular Formula
C13H18BFO2
Molecular Weight
236.090000
Exact Mass
236.138388
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C)F
InChI
InChI=1S/C13H18BFO2/c1-9-7-6-8-10(11(9)15)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3
InChIKey
WJYURBPLHZZUGJ-UHFFFAOYSA-N
Synonyms
2-(2-fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
MFCD18384075
2-Fluoro-3-methylbenzeneboronic acid pinacol ester
2-Fluoro-3-methylphenylboronic acid, pinacol ester
(2-FLUORO-3-METHYLPHENYL)BORONIC ACID PINACOL ESTER
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
66.85
TPSA
18.46
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
2.43
Consensus LogP
2.34
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-2.43
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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