![CAS 1762-36-3 diethyl [2,2′-bipyridine]-3,3′-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1762-36-3.gif)
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: 5g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1762-36-3 / ethyl 2-(3-ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
Basic Information
CAS
1762-36-3
Multi CAS
No
Molecular Formula
C16H16N2O4
Molecular Weight
300.310000
Exact Mass
300.111007
SMILES
CCOC(=O)C1=C(N=CC=C1)C2=C(C=CC=N2)C(=O)OCC
InChI
InChI=1S/C16H16N2O4/c1-3-21-15(19)11-7-5-9-17-13(11)14-12(8-6-10-18-14)16(20)22-4-2/h5-10H,3-4H2,1-2H3
InChIKey
ARVRLHODKKEDGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
79.38
TPSA
78.38
LogP / Solubility
WLOGP
2.5
MLOGP
2.21
XLogP3
1.9
Consensus LogP
2.2
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
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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