CAS RN: 1190129-83-9
2-(2-Fluoro-5-Methoxyphenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250316 | 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1190129-83-9
- Purity/Analytical Methods: >99.0%
1190129-83-9 / 2-(2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(2-Fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-Fluoro-5-methoxyphenylboronic acid pinacol ester | MFCD18384134
Basic Information
CAS
1190129-83-9
Multi CAS
No
Molecular Formula
C13H18BFO3
Molecular Weight
252.090000
Exact Mass
252.133303
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)OC)F
InChI
InChI=1S/C13H18BFO3/c1-12(2)13(3,4)18-14(17-12)10-8-9(16-5)6-7-11(10)15/h6-8H,1-5H3
InChIKey
MHZNHBAXBGMBIH-UHFFFAOYSA-N
Synonyms
2-(2-Fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-Fluoro-5-methoxyphenylboronic acid pinacol ester
MFCD18384134
3,8-Diacetyl Aloe-emodin
1,3,2-Dioxaborolane, 2-(2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
68.67
TPSA
27.69
LogP / Solubility
WLOGP
2.13
MLOGP
1.88
XLogP3
2.13
Consensus LogP
2.05
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.74
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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