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CAS 54544-05-7 Methyl 3,4-bis(benzyloxy)benzoate molecular structure lightbox
CAS RN: 54544-05-7

Methyl 3,4-bis(benzyloxy)benzoate

  • Product code: SSC-162258
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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 54544-05-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

54544-05-7 / methyl 3,4-bis(phenylmethoxy)benzoate

Standard CAS: 54544-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54544-05-7
Multi CAS
No
Molecular Formula
C22H20O4
Molecular Weight
348.400000
Exact Mass
348.136159
InChI
InChI=1S/C22H20O4/c1-24-22(23)19-12-13-20(25-15-17-8-4-2-5-9-17)21(14-19)26-16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3
InChIKey
SLYKXRFTRIYUJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
99.33
TPSA
44.76

LogP / Solubility

WLOGP
4.63
MLOGP
4.09
XLogP3
4.7
Consensus LogP
4.47
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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