CAS RN: 1000796-87-1
4-BENZYLOXY-3-METHOXYBORONIC ACID, PINACOL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250924 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1000796-87-1
- Purity/Analytical Methods: >99.0%
1000796-87-1 / 2-(3-methoxy-4-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1000796-87-1 | 2-(4-(Benzyloxy)-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 4-(Benzyloxy)-3-methoxyphenylboronic acid, pinacol ester
Basic Information
CAS
1000796-87-1
Multi CAS
Yes
Molecular Formula
C20H25BO4
Molecular Weight
340.200000
Exact Mass
340.184589
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OCC3=CC=CC=C3)OC
InChI
InChI=1S/C20H25BO4/c1-19(2)20(3,4)25-21(24-19)16-11-12-17(18(13-16)22-5)23-14-15-9-7-6-8-10-15/h6-13H,14H2,1-5H3
InChIKey
AZHNNODKZBIADS-UHFFFAOYSA-N
Synonyms
1000796-87-1
2-(4-(Benzyloxy)-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-(Benzyloxy)-3-methoxyphenylboronic acid, pinacol ester
MFCD07367089
2-(3-methoxy-4-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
99.48
TPSA
36.92
LogP / Solubility
WLOGP
3.57
MLOGP
3.16
XLogP3
3.57
Consensus LogP
3.43
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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