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CAS 5394-59-2 4-(2,5-DIMETHYL-PHENYL)-4-OXO-BUTYRIC ACID molecular structure lightbox
CAS RN: 5394-59-2

4-(2,5-DIMETHYL-PHENYL)-4-OXO-BUTYRIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-161362
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5394-59-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

5394-59-2 / 4-(2,5-dimethylphenyl)-4-oxobutanoic acid

Standard CAS: 5394-59-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5394-59-2
Multi CAS
Yes
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
InChI
InChI=1S/C12H14O3/c1-8-3-4-9(2)10(7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKey
XWTZKGVORJIFAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.12
TPSA
54.37

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly 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)
-2.31

Drug-likeness / Medicinal Chemistry

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

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