CAS RN: 210346-38-6
4-(4-fluoro-5-Methyl-2-nitrophenyl)butanoic acid
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.20260404 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS210346-38-6
- Purity/Analytical Methods: >99.0%
210346-38-6 / 4-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
Basic Information
CAS
210346-38-6
Multi CAS
No
Molecular Formula
C11H12FNO4
Molecular Weight
241.220000
Exact Mass
241.075036
SMILES
CC1=CC(=C(C=C1F)[N+](=O)[O-])CCCC(=O)O
InChI
InChI=1S/C11H12FNO4/c1-7-5-8(3-2-4-11(14)15)10(13(16)17)6-9(7)12/h5-6H,2-4H2,1H3,(H,14,15)
InChIKey
FLDSODKYHOICTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.37
TPSA
80.44
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.3
Consensus LogP
2.3
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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