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CAS 42815-59-8 4-n-Octyloxyphenyl 4-Butylbenzoate molecular structure lightbox
CAS RN: 42815-59-8

4-n-Octyloxyphenyl 4-Butylbenzoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251017 200mg In stock Shanghai Inquiry
  • Product code: SSC-151073
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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: ≥98%
  • 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 42815-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

42815-59-8 / (4-octoxyphenyl) 4-butylbenzoate

Standard CAS: 42815-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42815-59-8
Multi CAS
No
Molecular Formula
C25H34O3
Molecular Weight
382.500000
Exact Mass
382.250795
InChI
InChI=1S/C25H34O3/c1-3-5-7-8-9-10-20-27-23-16-18-24(19-17-23)28-25(26)22-14-12-21(13-15-22)11-6-4-2/h12-19H,3-11,20H2,1-2H3
InChIKey
DESAJRHSCPKXHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
3
Molar refractivity
115.33
TPSA
35.53

LogP / Solubility

WLOGP
6.99
MLOGP
6.17
XLogP3
8.6
Consensus LogP
7.25
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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