![CAS 612043-43-3 3-([[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL]AMINO)PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2257758.gif)
CAS RN: 612043-43-3
3-([[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL]AMINO)PROPANOIC ACID
- Product code: SSC-170002
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 | Hong Kong | Inquiry |
612043-43-3 / 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
Basic Information
CAS
612043-43-3
Multi CAS
No
Molecular Formula
C10H9CLF3NO4S
Molecular Weight
331.700000
Exact Mass
330.989291
InChI
InChI=1S/C10H9ClF3NO4S/c11-8-2-1-6(5-7(8)10(12,13)14)20(18,19)15-4-3-9(16)17/h1-2,5,15H,3-4H2,(H,16,17)
InChIKey
LESWHGIWOFMIHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.9
TPSA
83.47
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
1.9
Consensus LogP
1.96
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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