CAS RN: 688732-17-4
Benzothiazole, 7-(chloromethyl)- (9CI)
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.20251124 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS688732-17-4
- Purity/Analytical Methods: >99.0%
688732-17-4 / 7-(chloromethyl)-1,3-benzothiazole
Basic Information
CAS
688732-17-4
Multi CAS
No
Molecular Formula
C8H6CLNS
Molecular Weight
183.660000
Exact Mass
182.990948
InChI
InChI=1S/C8H6ClNS/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,5H,4H2
InChIKey
YSITWZBUYWTUNM-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
49.18
TPSA
12.89
LogP / Solubility
WLOGP
3.04
MLOGP
2.67
XLogP3
2.8
Consensus LogP
2.84
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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