CAS RN: 1150271-63-8
3-(Ethoxycarbonyl)-5-methylphenylboronic acid,pinacol ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250210 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1150271-63-8
- Purity/Analytical Methods: >99.0%
1150271-63-8 / ethyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Ethyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | 3-(Ethoxycarbonyl)-5-methylphenylboronic acid, pinacol ester | MFCD12026076
Basic Information
CAS
1150271-63-8
Multi CAS
Yes
Molecular Formula
C16H23BO4
Molecular Weight
290.200000
Exact Mass
290.168939
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(=O)OCC)C
InChI
InChI=1S/C16H23BO4/c1-7-19-14(18)12-8-11(2)9-13(10-12)17-20-15(3,4)16(5,6)21-17/h8-10H,7H2,1-6H3
InChIKey
RNSMBQXQPVWMCE-UHFFFAOYSA-N
Synonyms
Ethyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
3-(Ethoxycarbonyl)-5-methylphenylboronic acid, pinacol ester
MFCD12026076
Benzoic acid, 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester
3-(Ethoxycarbonyl)-5-methylphenylboronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
82.85
TPSA
44.76
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
2.47
Consensus LogP
2.38
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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