CAS RN: 2321343-06-8
RT-NH2
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.20250125 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2321343-06-8
- Purity/Analytical Methods: >99.0%
2321343-06-8 / (E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyanoprop-2-enamide
Basic Information
CAS
2321343-06-8
Multi CAS
No
Molecular Formula
C16H13N3O3
Molecular Weight
295.290000
Exact Mass
295.095691
SMILES
C1CN(C1)C2=CC3=C(C=C2)C=C(C(=O)O3)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C16H13N3O3/c17-9-12(15(18)20)7-11-6-10-2-3-13(19-4-1-5-19)8-14(10)22-16(11)21/h2-3,6-8H,1,4-5H2,(H2,18,20)/b12-7+
InChIKey
ACUFSVRPYXSWCJ-KPKJPENVSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.1
TPSA
100.33
LogP / Solubility
WLOGP
1.4
MLOGP
1.24
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-3.53
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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