CAS RN: 18850-35-6
8-chloro-3,4-dihydro-2H-1,6-benzothiazocin-5(6H)-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.20250807 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS18850-35-6
- Purity/Analytical Methods: >99.0%
18850-35-6 / 8-chloro-2,3,4,6-tetrahydro-1,6-benzothiazocin-5-one
Basic Information
CAS
18850-35-6
Multi CAS
No
Molecular Formula
C10H10ClNOS
Molecular Weight
227.710000
Exact Mass
227.017163
SMILES
C1CC(=O)NC2=C(C=CC(=C2)Cl)SC1
InChI
InChI=1S/C10H10ClNOS/c11-7-3-4-9-8(6-7)12-10(13)2-1-5-14-9/h3-4,6H,1-2,5H2,(H,12,13)
InChIKey
WTVBWSODDCUAAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.04
TPSA
29.1
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
2.3
Consensus LogP
2.75
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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