![CAS 2116240-24-3 5H-Imidazo[4,5-c]pyridine-2,5-dicarboxylic acid, 1,4,6,7-tetrahydro-1-methyl-, 5-(1,1-dimethylethyl) 2-methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2116240-24-3.png)
CAS RN: 2116240-24-3
5H-Imidazo[4,5-c]pyridine-2,5-dicarboxylic acid, 1,4,6,7-tetrahydro-1-methyl-, 5-(1,1-dimethylethyl) 2-methyl ester
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.20260420 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-101090
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g, 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
2116240-24-3 / 5-O-tert-butyl 2-O-methyl 1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2,5-dicarboxylate
Basic Information
CAS
2116240-24-3
Multi CAS
No
Molecular Formula
C14H21N3O4
Molecular Weight
295.330000
Exact Mass
295.153206
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)N=C(N2C)C(=O)OC
InChI
InChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-7-6-10-9(8-17)15-11(16(10)4)12(18)20-5/h6-8H2,1-5H3
InChIKey
RPFGWVPLIFWMFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
74.9
TPSA
73.66
LogP / Solubility
WLOGP
1.5
MLOGP
1.33
XLogP3
1
Consensus LogP
1.28
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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