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CAS 39969-28-3 1-(4-Methoxyphenyl)ethynyl-4-pentylbenzene molecular structure lightbox
CAS RN: 39969-28-3

1-(4-Methoxyphenyl)ethynyl-4-pentylbenzene

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260404 100g In stock Shenzhen, Tianjin Inquiry
Batchno.20250325 25g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250513 5g In stock Shanghai, Wuhan, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250525 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-147803
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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: 25g
  • Available purity: ≥97%
  • 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 39969-28-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

39969-28-3 / 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene

Standard CAS: 39969-28-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39969-28-3
Multi CAS
Yes
Molecular Formula
C20H22O
Molecular Weight
278.400000
Exact Mass
278.167065
InChI
InChI=1S/C20H22O/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21-2)16-14-19/h7-10,13-16H,3-6H2,1-2H3
InChIKey
ULPSMBQBIIZGAI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
88.65
TPSA
9.23

LogP / Solubility

WLOGP
4.83
MLOGP
4.26
XLogP3
6.3
Consensus LogP
5.13
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.99

Drug-likeness / Medicinal Chemistry

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

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