CAS RN: 565177-99-3
4-(4-FLUORO-PHENYLSULFANYL)-3-NITRO-BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250624 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS565177-99-3
- Purity/Analytical Methods: >99.0%
565177-99-3 / 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoic acid
Basic Information
CAS
565177-99-3
Multi CAS
No
Molecular Formula
C13FH8NO4S
Molecular Weight
293.270000
Exact Mass
293.015807
InChI
InChI=1S/C13H8FNO4S/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17)
InChIKey
MAUBNQUMSDCPPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.58
TPSA
80.44
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
3.4
Consensus LogP
3.38
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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