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CAS 50687-62-2 4-Methoxyphenyl 4-Hydroxybenzoate molecular structure lightbox
CAS RN: 50687-62-2

4-Methoxyphenyl 4-Hydroxybenzoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260420 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTH0825
  • Purity/Analytical Methods: >99.0%(GC)
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50687-62-2 / (4-methoxyphenyl) 4-hydroxybenzoate

Standard CAS: 50687-62-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50687-62-2
Multi CAS
Yes
Molecular Formula
C14H12O4
Molecular Weight
244.240000
Exact Mass
244.073559
InChI
InChI=1S/C14H12O4/c1-17-12-6-8-13(9-7-12)18-14(16)10-2-4-11(15)5-3-10/h2-9,15H,1H3
InChIKey
MTQSVJUCLQYISS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.06
TPSA
55.76

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
3.2
Consensus LogP
2.71
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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