![CAS 2033078-02-1 1-(8-bromodibenzo[b,d]thiophen-2-yl)ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2033078-02-1.png)
CAS RN: 2033078-02-1
1-(8-bromodibenzo[b,d]thiophen-2-yl)ethanone
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.20250209 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2033078-02-1
- Purity/Analytical Methods: >99.0%
2033078-02-1 / 1-(8-bromodibenzothiophen-2-yl)ethanone
Basic Information
CAS
2033078-02-1
Multi CAS
No
Molecular Formula
C14H9BrOS
Molecular Weight
305.190000
Exact Mass
303.955750
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=C2C=C(C=C3)Br
InChI
InChI=1S/C14H9BrOS/c1-8(16)9-2-4-13-11(6-9)12-7-10(15)3-5-14(12)17-13/h2-7H,1H3
InChIKey
ZEFWUNKKWUMIBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
77.04
TPSA
17.07
LogP / Solubility
WLOGP
5.02
MLOGP
4.43
XLogP3
4.7
Consensus LogP
4.72
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
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)
-1.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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