CAS RN: 828911-79-1
4,4′-(1E,1’E)-2,2′-(1-phenyl-1H-pyrazole-3,5-diyl)bis(ethene-2,1-diyl)diphenol
- Product code: SSC-190907
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 |
828911-79-1 / 4-[(E)-2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-phenylpyrazol-5-yl]ethenyl]phenol
Basic Information
CAS
828911-79-1
Multi CAS
Yes
Molecular Formula
C25H20N2O2
Molecular Weight
380.400000
Exact Mass
380.152478
InChI
InChI=1S/C25H20N2O2/c28-24-14-8-19(9-15-24)6-12-21-18-23(13-7-20-10-16-25(29)17-11-20)27(26-21)22-4-2-1-3-5-22/h1-18,28-29H/b12-6+,13-7+
InChIKey
SSPFBXNNMNFCFL-PWHKKFIBSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
23
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
117.63
TPSA
58.28
LogP / Solubility
WLOGP
5.62
MLOGP
4.97
XLogP3
5.8
Consensus LogP
5.46
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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