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CAS 245116-57-8 2,5-dipropoxybenzene-1,4-dicarbaldehyde molecular structure lightbox
CAS RN: 245116-57-8

2,5-dipropoxybenzene-1,4-dicarbaldehyde

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250724 100mg In stock Shanghai Inquiry
Batchno.20250222 1g In stock Shanghai Inquiry
Batchno.20251216 250mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250226 5g In stock Shanghai Inquiry
  • Product code: LIND887518
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245116-57-8 / 2,5-dipropoxyterephthalaldehyde

Standard CAS: 245116-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
245116-57-8
Multi CAS
No
Molecular Formula
C14H18O4
Molecular Weight
250.290000
Exact Mass
250.120509
SMILES
CCCOC1=CC(=C(C=C1C=O)OCCC)C=O
InChI
InChI=1S/C14H18O4/c1-3-5-17-13-7-12(10-16)14(18-6-4-2)8-11(13)9-15/h7-10H,3-6H2,1-2H3
InChIKey
IYVCKZLBCVNHFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
68.79
TPSA
52.6

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.6
Consensus LogP
2.68
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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