CAS RN: 923716-18-1
2-(1,3-BENZOTHIAZOL-2-YLMETHYL)-2-ETHYLBUTANOIC ACID
- Product code: SSC-206017
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
923716-18-1 / 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoic acid
Basic Information
CAS
923716-18-1
Multi CAS
No
Molecular Formula
C14H17NO2S
Molecular Weight
263.360000
Exact Mass
263.098000
InChI
InChI=1S/C14H17NO2S/c1-3-14(4-2,13(16)17)9-12-15-10-7-5-6-8-11(10)18-12/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKey
KXUPBZWVXOBHOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.97
TPSA
50.19
LogP / Solubility
WLOGP
3.73
MLOGP
3.29
XLogP3
3.8
Consensus LogP
3.61
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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)
-1.68
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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