CAS RN: 578715-23-8
5-Bromo-5′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene
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.20251028 | 200mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTB3200
- Purity/Analytical Methods: >97.0%(GC)
578715-23-8 / 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
578715-23-8
Multi CAS
Yes
Molecular Formula
C14H16BBRO2S2
Molecular Weight
371.100000
Exact Mass
369.986810
InChI
InChI=1S/C14H16BBrO2S2/c1-13(2)14(3,4)18-15(17-13)11-7-5-9(19-11)10-6-8-12(16)20-10/h5-8H,1-4H3
InChIKey
DMYHZCIVESITOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.05
TPSA
18.46
LogP / Solubility
WLOGP
4.54
MLOGP
4.01
XLogP3
4.54
Consensus LogP
4.36
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.76
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
1.5
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