CAS RN: 79477-87-5
(3-fluorophenyl)(oxo)acetic 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 | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260530 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS79477-87-5
- Purity/Analytical Methods: >99.0%
79477-87-5 / 2-(3-fluorophenyl)-2-oxoacetic acid
Basic Information
CAS
79477-87-5
Multi CAS
No
Molecular Formula
C8FH5O3
Molecular Weight
168.120000
Exact Mass
168.022272
InChI
InChI=1S/C8H5FO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKey
ZBVBBDBIFKYALY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.37
TPSA
54.37
LogP / Solubility
WLOGP
1.09
MLOGP
0.96
XLogP3
2
Consensus LogP
1.35
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-2.97
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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