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CAS 117423-75-3 3-(4-METHOXYPHENOXY)BENZOIC ACID molecular structure lightbox
CAS RN: 117423-75-3

3-(4-METHOXYPHENOXY)BENZOIC ACID

  • Product code: SSC-017296
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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 117423-75-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

117423-75-3 / 3-(4-methoxyphenoxy)benzoic acid

3-(4-Methoxyphenoxy)benzoic acid | Benzoic acid, 3-(4-methoxyphenoxy)- | MFCD03840104

Standard CAS: 117423-75-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117423-75-3
Multi CAS
No
Molecular Formula
C14H12O4
Molecular Weight
244.240000
Exact Mass
244.073559
SMILES
COC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C14H12O4/c1-17-11-5-7-12(8-6-11)18-13-4-2-3-10(9-13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey
FSICQJNSMKWTNG-UHFFFAOYSA-N
Synonyms
3-(4-Methoxyphenoxy)benzoic acid Benzoic acid, 3-(4-methoxyphenoxy)- MFCD03840104 3-(4-Methoxyphenoxy)benzoicacid m-(p-Methoxyphenoxy)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.47
TPSA
55.76

LogP / Solubility

WLOGP
3.19
MLOGP
2.81
XLogP3
3.5
Consensus LogP
3.17
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
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)
-1.95

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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