CAS RN: 1791405-13-4
Linagliptin Impurity C
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.20251120 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1791405-13-4
- Purity/Analytical Methods: >99.0%
1791405-13-4 / 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methylpurine-2,6-dione
Basic Information
CAS
1791405-13-4
Multi CAS
No
Molecular Formula
C15H20N6O2
Molecular Weight
316.360000
Exact Mass
316.164774
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)NC2=O)C
InChI
InChI=1S/C15H20N6O2/c1-3-4-8-21-11-12(19(2)15(23)18-13(11)22)17-14(21)20-7-5-6-10(16)9-20/h10H,5-9,16H2,1-2H3,(H,18,22,23)/t10-/m1/s1
InChIKey
ZJOXRIAUUWDXDW-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
88.47
TPSA
101.94
LogP / Solubility
WLOGP
-0.63
MLOGP
-0.54
XLogP3
0.2
Consensus LogP
-0.32
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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