CAS RN: 17626-86-7
Benzothiazole, 2-(1-methylethyl)- (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.20260701 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS17626-86-7
- Purity/Analytical Methods: >99.0%
17626-86-7 / 2-propan-2-yl-1,3-benzothiazole
Basic Information
CAS
17626-86-7
Multi CAS
No
Molecular Formula
C10H11NS
Molecular Weight
177.270000
Exact Mass
177.061221
SMILES
CC(C)C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C10H11NS/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3
InChIKey
NFRMLNPNLJBPOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.71
TPSA
12.89
LogP / Solubility
WLOGP
3.42
MLOGP
3.01
XLogP3
3.8
Consensus LogP
3.41
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
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
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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