CAS RN: 1567119-84-9
5-Amino-4-fluoro-2-methyl-benzoic acid methyl ester
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.20251007 | 100mg / 250mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1567119-84-9
- Purity/Analytical Methods: >99.0%
1567119-84-9 / methyl 5-amino-4-fluoro-2-methylbenzoate
Basic Information
CAS
1567119-84-9
Multi CAS
No
Molecular Formula
C9H10FNO2
Molecular Weight
183.180000
Exact Mass
183.069557
SMILES
CC1=CC(=C(C=C1C(=O)OC)N)F
InChI
InChI=1S/C9H10FNO2/c1-5-3-7(10)8(11)4-6(5)9(12)13-2/h3-4H,11H2,1-2H3
InChIKey
FCVMUYADSWTKEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.89
TPSA
52.32
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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