[email protected]
CAS 5172-02-1 1-CHLORO-4-(PHENYLETHYNYL)BENZENE 98 molecular structure lightbox
CAS RN: 5172-02-1

1-CHLORO-4-(PHENYLETHYNYL)BENZENE 98

Product Availability

Choose a grade to view its available package options.

2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251213 1g In stock Inquiry
Batchno.20260105 250mg In stock Inquiry
  • Product code: starshine_CAS5172-02-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

5172-02-1 / 1-chloro-4-(2-phenylethynyl)benzene

Standard CAS: 5172-02-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5172-02-1
Multi CAS
No
Molecular Formula
C14H9CL
Molecular Weight
212.670000
Exact Mass
212.039278
InChI
InChI=1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H
InChIKey
YMZAAGCDWVIPNL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
Molar refractivity
63.87
TPSA
0.0000

LogP / Solubility

WLOGP
3.74
MLOGP
3.29
XLogP3
5.4
Consensus LogP
4.14
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

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)
-1.36

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

Customers Also Viewed

Get In Touch

Contact Us