CAS RN: 5420-38-2
4-METHOXY-BENZOIC ACID 4-FORMYL-2-METHOXY-PHENYL ESTER
- Product code: SSC-161817
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
5420-38-2 / (4-formyl-2-methoxyphenyl) 4-methoxybenzoate
Basic Information
CAS
5420-38-2
Multi CAS
Yes
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
InChI
InChI=1S/C16H14O5/c1-19-13-6-4-12(5-7-13)16(18)21-14-8-3-11(10-17)9-15(14)20-2/h3-10H,1-2H3
InChIKey
VEHXKUNAGOJDJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
76.33
TPSA
61.83
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.7
Consensus LogP
2.62
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
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)
-2.52
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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