CAS RN: 1037493-25-6
4-chloro-2-(p-tolylethynyl)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.20260307 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC887763
1037493-25-6 / 4-chloro-2-[2-(4-methylphenyl)ethynyl]aniline
4-Chloro-2-(p-tolylethynyl)aniline | 4-chloro-2-[2-(4-methylphenyl)ethynyl]aniline | F21420
Basic Information
CAS
1037493-25-6
Multi CAS
No
Molecular Formula
C15H12ClN
Molecular Weight
241.710000
Exact Mass
241.065827
SMILES
CC1=CC=C(C=C1)C#CC2=C(C=CC(=C2)Cl)N
InChI
InChI=1S/C15H12ClN/c1-11-2-4-12(5-3-11)6-7-13-10-14(16)8-9-15(13)17/h2-5,8-10H,17H2,1H3
InChIKey
BRSYQTXPIQOVKG-UHFFFAOYSA-N
Synonyms
4-Chloro-2-(p-tolylethynyl)aniline
4-chloro-2-[2-(4-methylphenyl)ethynyl]aniline
F21420
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
73.02
TPSA
26.02
LogP / Solubility
WLOGP
3.63
MLOGP
3.2
XLogP3
4.3
Consensus LogP
3.71
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
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)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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