CAS RN: 2074688-81-4
Linagliptin Impurity 30
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.20260519 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2074688-81-4
- Purity/Analytical Methods: >99.0%
2074688-81-4 / 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamoyl]benzoic acid
Basic Information
CAS
2074688-81-4
Multi CAS
No
Molecular Formula
C33H32N8O5
Molecular Weight
620.700000
Exact Mass
620.249566
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)C4=CC=CC=C4C(=O)O)N(C(=O)N(C2=O)CC5=NC6=CC=CC=C6C(=N5)C)C
InChI
InChI=1S/C33H32N8O5/c1-4-5-17-40-27-28(38(3)33(46)41(30(27)43)19-26-34-20(2)22-12-8-9-15-25(22)36-26)37-32(40)39-16-10-11-21(18-39)35-29(42)23-13-6-7-14-24(23)31(44)45/h6-9,12-15,21H,10-11,16-19H2,1-3H3,(H,35,42)(H,44,45)/t21-/m1/s1
InChIKey
JMZNITUCXDATHF-OAQYLSRUSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
25
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
2
Molar refractivity
172.16
TPSA
157.24
LogP / Solubility
WLOGP
2.32
MLOGP
2.09
XLogP3
3.4
Consensus LogP
2.6
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.86
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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![CAS 2077945-91-4 (5Z,5’Z)-5,5′-((7,7′-(4,4,9,9-tetraoctyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene-2,7-diyl)bis(benzo[c][1,2,5]thiadiazole-7,4-diyl))bis(methanylylidene))bis(3-ethyl-2-thioxothiazolidin-4-one) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2077945-91-4.png)
