![CAS 131337-65-0 5-(Bromomethyl)benzo[d]thiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/131337-65-0.gif)
CAS RN: 131337-65-0
5-(Bromomethyl)benzo[d]thiazole
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.20250619 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS131337-65-0
- Purity/Analytical Methods: >99.0%
131337-65-0 / 5-(bromomethyl)-1,3-benzothiazole
Basic Information
CAS
131337-65-0
Multi CAS
No
Molecular Formula
C8H6BrNS
Molecular Weight
228.110000
Exact Mass
226.940430
SMILES
C1=CC2=C(C=C1CBr)N=CS2
InChI
InChI=1S/C8H6BrNS/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H,4H2
InChIKey
UFTYANOJBDTHEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.25
TPSA
12.89
LogP / Solubility
WLOGP
3.19
MLOGP
2.81
XLogP3
2.6
Consensus LogP
2.87
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85
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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