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CAS 1985610-10-3 [[1,1′:4′,1”-Terphenyl]-2′,4,4”,5′-tetracarbaldehyde] molecular structure lightbox
CAS RN: 1985610-10-3

[[1,1′:4′,1”-Terphenyl]-2′,4,4”,5′-tetracarbaldehyde]

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260406 1g Out of stock 5-7 business days Inquiry
Batchno.20251125 250mg In stock Shanghai Inquiry
Batchno.20250524 50mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1985610-10-3
  • Purity/Analytical Methods: >99.0%
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1985610-10-3 / 2,5-bis(4-formylphenyl)terephthalaldehyde

Standard CAS: 1985610-10-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1985610-10-3
Multi CAS
No
Molecular Formula
C22H14O4
Molecular Weight
342.300000
Exact Mass
342.089209
SMILES
C1=CC(=CC=C1C=O)C2=CC(=C(C=C2C=O)C3=CC=C(C=C3)C=O)C=O
InChI
InChI=1S/C22H14O4/c23-11-15-1-5-17(6-2-15)21-9-20(14-26)22(10-19(21)13-25)18-7-3-16(12-24)4-8-18/h1-14H
InChIKey
RWBVIFOAWUGLCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
98.86
TPSA
68.28

LogP / Solubility

WLOGP
4.27
MLOGP
3.78
XLogP3
3
Consensus LogP
3.68
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
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)
-1.78

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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