CAS RN: 1236003-93-2
2-(2-Biphenylylethynyl)aniline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250131 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB887767
1236003-93-2 / 2-[2-(2-phenylphenyl)ethynyl]aniline
Basic Information
CAS
1236003-93-2
Multi CAS
No
Molecular Formula
C20H15N
Molecular Weight
269.300000
Exact Mass
269.120449
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2C#CC3=CC=CC=C3N
InChI
InChI=1S/C20H15N/c21-20-13-7-5-11-18(20)15-14-17-10-4-6-12-19(17)16-8-2-1-3-9-16/h1-13H,21H2
InChIKey
HEACDFSONSEGJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
18
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
88.71
TPSA
26.02
LogP / Solubility
WLOGP
4.34
MLOGP
3.82
XLogP3
4.9
Consensus LogP
4.35
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28
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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