CAS RN: 778593-53-6
4-((4-ethynylphenyl)ethynyl)-N,N-diMethylbenzenaMine
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.20250721 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS778593-53-6
- Purity/Analytical Methods: >99.0%
778593-53-6 / 4-[2-(4-ethynylphenyl)ethynyl]-N,N-dimethylaniline
Basic Information
CAS
778593-53-6
Multi CAS
No
Molecular Formula
C18H15N
Molecular Weight
245.300000
Exact Mass
245.120449
InChI
InChI=1S/C18H15N/c1-4-15-5-7-16(8-6-15)9-10-17-11-13-18(14-12-17)19(2)3/h1,5-8,11-14H,2-3H3
InChIKey
VULMLGBRQJQGIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
81.13
TPSA
3.24
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
4.3
Consensus LogP
3.4
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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)
-1.99
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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