CAS RN: 817586-35-9
2-hydroxy-2-(4-hydroxy-1-benzothiophen-7-yl)acetate:tributylazanium
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.20260219 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS817586-35-9
- Purity/Analytical Methods: >99.0%
817586-35-9 / N,N-dibutylbutan-1-amine;2-hydroxy-2-(4-hydroxy-1-benzothiophen-7-yl)acetic acid
Basic Information
CAS
817586-35-9
Multi CAS
Yes
Molecular Formula
C22H35NO4S
Molecular Weight
409.600000
Exact Mass
409.228680
InChI
InChI=1S/C12H27N.C10H8O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-7-2-1-6(8(12)10(13)14)9-5(7)3-4-15-9/h4-12H2,1-3H3;1-4,8,11-12H,(H,13,14)
InChIKey
TWCXFFAZLHDTBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.59
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
3
Molar refractivity
117.25
TPSA
81
LogP / Solubility
WLOGP
5.41
MLOGP
4.79
XLogP3
5.41
Consensus LogP
5.2
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 817635-93-1 N-[({4-[(benzylamino)sulfonyl]phenyl}amino)carbonothioyl]benzamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/817635-93-1.gif)
