![CAS 85844-93-5 4-([[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL]AMINO)BUTANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2190611.gif)
CAS RN: 85844-93-5
4-([[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL]AMINO)BUTANOIC ACID
- Product code: SSC-194487
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
85844-93-5 / 4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
Basic Information
CAS
85844-93-5
Multi CAS
No
Molecular Formula
C11F3H12NO4S
Molecular Weight
311.280000
Exact Mass
311.043914
InChI
InChI=1S/C11H12F3NO4S/c12-11(13,14)8-3-1-4-9(7-8)20(18,19)15-6-2-5-10(16)17/h1,3-4,7,15H,2,5-6H2,(H,16,17)
InChIKey
YMRXWPCWJDWPCO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.5
TPSA
83.47
LogP / Solubility
WLOGP
1.85
MLOGP
1.64
XLogP3
1.6
Consensus LogP
1.7
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 85844-99-1 4-{[(4-nitrophenyl)sulfonyl]amino}butanoic acid molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
4-{[(4-nitrophenyl)sulfonyl]amino}butanoic acid
- CAS RN: 85844-99-1
- Product Code: SSC-194488
-
(3aR,6R,6aR)-6-(benzyloxyMethyl)-2,2-diMethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one
- CAS RN: 85846-80-6
- Product Code: SSC-194491
-
1-(4-HYDROXYBENZOYL)-4-METHYL-PIPERAZINE
- CAS RN: 85858-94-2
- Product Code: starshine_CAS85858-94-2
- Purity/Analytical method: >99.0%
-
-
-
2′-BENZYL-2,2-DIMETHYLPROPIONANILIDE
- CAS RN: 85864-33-1
- Product Code: starshine_CAS85864-33-1
- Purity/Analytical method: >99.0%
![CAS 85844-99-1 4-{[(4-nitrophenyl)sulfonyl]amino}butanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB41751073.gif)
![CAS 85846-80-6 (3aR,6R,6aR)-6-(benzyloxyMethyl)-2,2-diMethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/85846-80-6.gif)
