CAS RN: 99592-53-7
2-(Bromomethyl)-5-chloro-1-benzothiophene
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.20260228 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS99592-53-7
- Purity/Analytical Methods: >99.0%
99592-53-7 / 2-(bromomethyl)-5-chloro-1-benzothiophene
Basic Information
CAS
99592-53-7
Multi CAS
No
Molecular Formula
C9H6BRCLS
Molecular Weight
261.570000
Exact Mass
259.906210
InChI
InChI=1S/C9H6BrClS/c10-5-8-4-6-3-7(11)1-2-9(6)12-8/h1-4H,5H2
InChIKey
VTQJFFDCDCIHAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
59.47
TPSA
28.2000
LogP / Solubility
WLOGP
4.45
MLOGP
3.92
XLogP3
4.2
Consensus LogP
4.19
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16
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
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