![CAS 1184850-41-6 4,4,5,5-tetramethyl-2-(5-(trifluoromethyl)benzo[b]thiophen-2-yl)-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1184850-41-6.gif)
CAS RN: 1184850-41-6
4,4,5,5-tetramethyl-2-(5-(trifluoromethyl)benzo[b]thiophen-2-yl)-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.20250331 | 50mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1184850-41-6
- Purity/Analytical Methods: >99.0%
1184850-41-6 / 4,4,5,5-tetramethyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-(5-(trifluoromethyl)benzo[b]thiophen-2-yl)-1,3,2-dioxaborolane | 4,4,5,5-tetramethyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-1,3,2-dioxaborolane | MFCD11110419
Basic Information
CAS
1184850-41-6
Multi CAS
No
Molecular Formula
C15H16BF3O2S
Molecular Weight
328.200000
Exact Mass
328.091616
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(S2)C=CC(=C3)C(F)(F)F
InChI
InChI=1S/C15H16BF3O2S/c1-13(2)14(3,4)21-16(20-13)12-8-9-7-10(15(17,18)19)5-6-11(9)22-12/h5-8H,1-4H3
InChIKey
PTGDBDNGKFAFLZ-UHFFFAOYSA-N
Synonyms
4,4,5,5-tetramethyl-2-(5-(trifluoromethyl)benzo[b]thiophen-2-yl)-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-1,3,2-dioxaborolane
MFCD11110419
SCHEMBL4291980
DTXSID40725462
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
82.54
TPSA
18.46
LogP / Solubility
WLOGP
4.22
MLOGP
3.73
XLogP3
4.22
Consensus LogP
4.06
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.73
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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