![CAS 1105191-64-7 [5-(2,4-Difluorophenyl)isoxazol-3-yl]acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1105191-64-7.gif)
CAS RN: 1105191-64-7
[5-(2,4-Difluorophenyl)isoxazol-3-yl]acetic acid
- Product code: SSC-011560
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1105191-64-7 / 2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]acetic acid
[5-(2,4-difluorophenyl)isoxazol-3-yl]acetic acid | 2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]acetic acid | MFCD16652869
Basic Information
CAS
1105191-64-7
Multi CAS
No
Molecular Formula
C11H7F2NO3
Molecular Weight
239.170000
Exact Mass
239.039399
SMILES
C1=CC(=C(C=C1F)F)C2=CC(=NO2)CC(=O)O
InChI
InChI=1S/C11H7F2NO3/c12-6-1-2-8(9(13)3-6)10-4-7(14-17-10)5-11(15)16/h1-4H,5H2,(H,15,16)
InChIKey
AKTIFKJPWGNOGG-UHFFFAOYSA-N
Synonyms
[5-(2,4-difluorophenyl)isoxazol-3-yl]acetic acid
2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]acetic acid
MFCD16652869
F2135-0563
2-[5-(2,4-Difluorophenyl)-3-isoxazolyl]acetic Acid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.19
TPSA
63.33
LogP / Solubility
WLOGP
2.25
MLOGP
1.98
XLogP3
1.7
Consensus LogP
1.98
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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