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CAS 5731-13-5 4-(4-ETHYLPHENYL)BENZOIC ACID molecular structure lightbox
CAS RN: 5731-13-5

4-(4-ETHYLPHENYL)BENZOIC ACID

  • Product code: SSC-165420
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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: 5g
  • 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 5731-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

5731-13-5 / 4-(4-ethylphenyl)benzoic acid

Standard CAS: 5731-13-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5731-13-5
Multi CAS
Yes
Molecular Formula
C15H14O2
Molecular Weight
226.270000
Exact Mass
226.099380
InChI
InChI=1S/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)
InChIKey
SCEBDBNGUCNRCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.22
TPSA
37.3

LogP / Solubility

WLOGP
3.61
MLOGP
3.18
XLogP3
4.5
Consensus LogP
3.76
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly 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)
-1.53

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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