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CAS 65538-21-8 4-(3,4-DIMETHYLPHENOXY)BENZOIC ACID molecular structure lightbox
CAS RN: 65538-21-8

4-(3,4-DIMETHYLPHENOXY)BENZOIC ACID

  • Product code: SSC-175192
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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: ≥95%
  • 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 65538-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

65538-21-8 / 4-(3,4-dimethylphenoxy)benzoic acid

Standard CAS: 65538-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
65538-21-8
Multi CAS
No
Molecular Formula
C15H14O3
Molecular Weight
242.270000
Exact Mass
242.094294
InChI
InChI=1S/C15H14O3/c1-10-3-6-14(9-11(10)2)18-13-7-4-12(5-8-13)15(16)17/h3-9H,1-2H3,(H,16,17)
InChIKey
VLOXKPOAFSQOIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.39
TPSA
46.53

LogP / Solubility

WLOGP
3.79
MLOGP
3.34
XLogP3
3.7
Consensus LogP
3.61
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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)
-1.5

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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