CAS RN: 1073353-91-9
2-(3-(2-Bromoethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260401 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1073353-91-9
- Purity/Analytical Methods: >99.0%
1073353-91-9 / 2-[3-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(3-(2-Bromoethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 3-(2-Bromoethoxy)phenylboronic acid, pinacol ester | 2-[3-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1073353-91-9
Multi CAS
Yes
Molecular Formula
C14H20BBrO3
Molecular Weight
327.020000
Exact Mass
326.068890
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)OCCBr
InChI
InChI=1S/C14H20BBrO3/c1-13(2)14(3,4)19-15(18-13)11-6-5-7-12(10-11)17-9-8-16/h5-7,10H,8-9H2,1-4H3
InChIKey
AFIJFVBZZHBRBB-UHFFFAOYSA-N
Synonyms
2-(3-(2-Bromoethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-(2-Bromoethoxy)phenylboronic acid, pinacol ester
2-[3-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
MFCD11044883
3-(2-Bromoethoxy)phenylboronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
81.45
TPSA
27.69
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.76
Consensus LogP
2.65
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
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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