CAS RN: 23117-71-7
2-(bromomethyl)-9H-thioxanthen-9-one
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.20260504 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS23117-71-7
- Purity/Analytical Methods: >99.0%
23117-71-7 / 2-(bromomethyl)thioxanthen-9-one
Basic Information
CAS
23117-71-7
Multi CAS
No
Molecular Formula
C14H9BrOS
Molecular Weight
305.190000
Exact Mass
303.955750
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)CBr
InChI
InChI=1S/C14H9BrOS/c15-8-9-5-6-13-11(7-9)14(16)10-3-1-2-4-12(10)17-13/h1-7H,8H2
InChIKey
UHMPEFGBZXKWTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
78.23
TPSA
17.07
LogP / Solubility
WLOGP
4.31
MLOGP
3.81
XLogP3
4.5
Consensus LogP
4.21
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
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)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 23126-68-3 6-aminobenzo[1,3]dioxole-5-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23126-68-3.gif)
