CAS RN: 1539292-60-8
tert-butyl 3-(4-(2-cyanoethynyl)phenylcarbamoyl)propylcarbamate
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.20260118 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1539292-60-8
- Purity/Analytical Methods: >99.0%
1539292-60-8 / tert-butyl N-[4-[4-(2-cyanoethynyl)anilino]-4-oxobutyl]carbamate
Basic Information
CAS
1539292-60-8
Multi CAS
No
Molecular Formula
C18H21N3O3
Molecular Weight
327.400000
Exact Mass
327.158292
SMILES
CC(C)(C)OC(=O)NCCCC(=O)NC1=CC=C(C=C1)C#CC#N
InChI
InChI=1S/C18H21N3O3/c1-18(2,3)24-17(23)20-13-5-7-16(22)21-15-10-8-14(9-11-15)6-4-12-19/h8-11H,5,7,13H2,1-3H3,(H,20,23)(H,21,22)
InChIKey
AMGRZHJEZVBBHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.03
TPSA
91.22
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.4
Consensus LogP
2.56
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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