CAS RN: 1223105-85-8
3-(3,5-bis(trifluoroMethyl)phenylaMino)-4-Methoxycyclobut-3-ene-1,2-dione
- Product code: SSC-025272
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1223105-85-8 / 3-[3,5-bis(trifluoromethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione
Basic Information
CAS
1223105-85-8
Multi CAS
No
Molecular Formula
C13H7F6NO3
Molecular Weight
339.190000
Exact Mass
339.033012
SMILES
COC1=C(C(=O)C1=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C13H7F6NO3/c1-23-11-8(9(21)10(11)22)20-7-3-5(12(14,15)16)2-6(4-7)13(17,18)19/h2-4,20H,1H3
InChIKey
JNTMYYXPKRCJGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.63
TPSA
55.4
LogP / Solubility
WLOGP
3.07
MLOGP
2.72
XLogP3
3.3
Consensus LogP
3.03
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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