![CAS 875712-88-2 benzenepropanoic acid, α-[[(6-amino-3,5-difluoro-2-pyridinyl)amino]methylene]-2,4,5-trifluoro-β-oxo-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/875712-88-2.gif)
CAS RN: 875712-88-2
benzenepropanoic acid, α-[[(6-amino-3,5-difluoro-2-pyridinyl)amino]methylene]-2,4,5-trifluoro-β-oxo-, ethyl ester
- Product code: SSC-197693
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 | Shanghai | Inquiry |
875712-88-2 / ethyl (E)-4-[(6-amino-3,5-difluoro-2-pyridinyl)amino]-2-oxo-3-(2,4,5-trifluorophenyl)but-3-enoate
Basic Information
CAS
875712-88-2
Multi CAS
Yes
Molecular Formula
C17F5H12N3O3
Molecular Weight
401.290000
Exact Mass
401.079882
InChI
InChI=1S/C17H12F5N3O3/c1-2-28-17(27)8(6-24-16-13(22)5-12(21)15(23)25-16)14(26)7-3-10(19)11(20)4-9(7)18/h3-6,26H,2H2,1H3,(H2,23,25)/b14-8-,24-6+
InChIKey
CTMSOAWOEUYVQP-QYHJDKCWSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
88.12
TPSA
94.31
LogP / Solubility
WLOGP
2.94
MLOGP
2.62
XLogP3
3.8
Consensus LogP
3.12
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08
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
2.5
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