![CAS 1334652-46-8 [1,1′:4′,1”-Terphenyl]-2,2”-dicarboxaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1334652-46-8.gif)
CAS RN: 1334652-46-8
[1,1′:4′,1”-Terphenyl]-2,2”-dicarboxaldehyde
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1334652-46-8
- Purity/Analytical Methods: >99.0%
1334652-46-8 / 2-[4-(2-formylphenyl)phenyl]benzaldehyde
Basic Information
CAS
1334652-46-8
Multi CAS
No
Molecular Formula
C20H14O2
Molecular Weight
286.300000
Exact Mass
286.099380
SMILES
C1=CC=C(C(=C1)C=O)C2=CC=C(C=C2)C3=CC=CC=C3C=O
InChI
InChI=1S/C20H14O2/c21-13-17-5-1-3-7-19(17)15-9-11-16(12-10-15)20-8-4-2-6-18(20)14-22/h1-14H
InChIKey
PPLBZUGHMSZFLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
88.09
TPSA
34.14
LogP / Solubility
WLOGP
4.65
MLOGP
4.1
XLogP3
4.1
Consensus LogP
4.28
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.17
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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