![CAS 1977585-07-1 [[1,1′:3′,1”-Terphenyl]-4,4”,5′-tricarboxaldehyde] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1977585-07-1.gif)
CAS RN: 1977585-07-1
[[1,1′:3′,1”-Terphenyl]-4,4”,5′-tricarboxaldehyde]
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250326 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1977585-07-1
- Purity/Analytical Methods: >99.0%
1977585-07-1 / 3,5-bis(4-formylphenyl)benzaldehyde
Basic Information
CAS
1977585-07-1
Multi CAS
No
Molecular Formula
C21H14O3
Molecular Weight
314.300000
Exact Mass
314.094294
SMILES
C1=CC(=CC=C1C=O)C2=CC(=CC(=C2)C=O)C3=CC=C(C=C3)C=O
InChI
InChI=1S/C21H14O3/c22-12-15-1-5-18(6-2-15)20-9-17(14-24)10-21(11-20)19-7-3-16(13-23)4-8-19/h1-14H
InChIKey
KHAUIFXBTYZWBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
93.48
TPSA
51.21
LogP / Solubility
WLOGP
4.46
MLOGP
3.94
XLogP3
3.6
Consensus LogP
4
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47
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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