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CAS 63221-88-5 1-Ethyl-4-[(4-methoxyphenyl)ethynyl]benzene molecular structure lightbox
CAS RN: 63221-88-5

1-Ethyl-4-[(4-methoxyphenyl)ethynyl]benzene

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260309 100g In stock Shenzhen Inquiry
Batchno.20250724 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260519 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251012 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Chongqing 5-7 business days Inquiry
  • Product code: ICTE0806
  • Purity/Analytical Methods: >98.0%(GC)
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63221-88-5 / 1-ethyl-4-[2-(4-methoxyphenyl)ethynyl]benzene

Standard CAS: 63221-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63221-88-5
Multi CAS
No
Molecular Formula
C17H16O
Molecular Weight
236.310000
Exact Mass
236.120115
InChI
InChI=1S/C17H16O/c1-3-14-4-6-15(7-5-14)8-9-16-10-12-17(18-2)13-11-16/h4-7,10-13H,3H2,1-2H3
InChIKey
YWDALJMLXXWXFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
74.79
TPSA
9.23

LogP / Solubility

WLOGP
3.66
MLOGP
3.22
XLogP3
4.7
Consensus LogP
3.86
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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)
-1.56

Drug-likeness / Medicinal Chemistry

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

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