[email protected]
CAS 127653-16-1 Benzaldehyde, 4,4′-(1,3-butadiyne-1,4-diyl)bis- molecular structure lightbox
CAS RN: 127653-16-1

Benzaldehyde, 4,4′-(1,3-butadiyne-1,4-diyl)bis-

Product Availability

Choose a grade to view its available package options.

5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260128 100mg In stock Shanghai, Chengdu Inquiry
Batchno.20260408 100mg / 500mg / 1g Confirm by inquiry Shanghai, Guangdong Inquiry
Batchno.20250810 1g In stock Shanghai Inquiry
Batchno.20250711 250mg In stock Shanghai Inquiry
Batchno.20250823 5g In stock Shanghai Inquiry
  • Product code: LINB887435
GET A QUOTE

127653-16-1 / 4-[4-(4-formylphenyl)buta-1,3-diynyl]benzaldehyde

Standard CAS: 127653-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127653-16-1
Multi CAS
No
Molecular Formula
C18H10O2
Molecular Weight
258.300000
Exact Mass
258.068080
SMILES
C1=CC(=CC=C1C=O)C#CC#CC2=CC=C(C=C2)C=O
InChI
InChI=1S/C18H10O2/c19-13-17-9-5-15(6-10-17)3-1-2-4-16-7-11-18(14-20)12-8-16/h5-14H
InChIKey
FKXMXNDETYDIBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
77.42
TPSA
34.14

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
3.3
Consensus LogP
2.8
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

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
1.5

Customers Also Viewed

Get In Touch

Contact Us