CAS RN: 1082066-29-2
(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol
- Product code: SSC-009470
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 | Beijing | Inquiry |
1082066-29-2 / [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol | MFCD18732617 | [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
Basic Information
CAS
1082066-29-2
Multi CAS
No
Molecular Formula
C13H18BFO3
Molecular Weight
252.090000
Exact Mass
252.133303
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CO)F
InChI
InChI=1S/C13H18BFO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)11(15)7-10/h5-7,16H,8H2,1-4H3
InChIKey
WFGVQMPAZWWWDG-UHFFFAOYSA-N
Synonyms
(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol
MFCD18732617
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
3-Fluoro-4-(hydroxymethyl)phenylboronic Acid Pinacol Ester
[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.04
TPSA
38.69
LogP / Solubility
WLOGP
1.62
MLOGP
1.43
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-3.11
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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