CAS RN: 2279114-31-5
Linagliptin impurity KH-2
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.20260408 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2279114-31-5
- Purity/Analytical Methods: >99.0%
2279114-31-5 / N-(2-acetylphenyl)-2-(8-bromo-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl)acetamide
Basic Information
CAS
2279114-31-5
Multi CAS
No
Molecular Formula
C20H18BrN5O4
Molecular Weight
472.300000
Exact Mass
471.054220
SMILES
CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC(=O)NC3=CC=CC=C3C(=O)C)C
InChI
InChI=1S/C20H18BrN5O4/c1-4-5-10-25-16-17(23-19(25)21)24(3)20(30)26(18(16)29)11-15(28)22-14-9-7-6-8-13(14)12(2)27/h6-9H,10-11H2,1-3H3,(H,22,28)
InChIKey
RKFOIPYKBLOUTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
115.46
TPSA
107.99
LogP / Solubility
WLOGP
1.52
MLOGP
1.37
XLogP3
2.5
Consensus LogP
1.8
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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