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CAS 428470-46-6 3-[(4-FORMYL-2-METHOXYPHENOXY)METHYL]BENZOIC ACID molecular structure lightbox
CAS RN: 428470-46-6

3-[(4-FORMYL-2-METHOXYPHENOXY)METHYL]BENZOIC ACID

  • Product code: SSC-151121
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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 428470-46-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

428470-46-6 / 3-[(4-formyl-2-methoxyphenoxy)methyl]benzoic acid

Standard CAS: 428470-46-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
428470-46-6
Multi CAS
No
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
InChI
InChI=1S/C16H14O5/c1-20-15-8-11(9-17)5-6-14(15)21-10-12-3-2-4-13(7-12)16(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKey
YRPDZJMOWUSLSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.11
TPSA
72.83

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
2.3
Consensus LogP
2.51
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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