![CAS 2006277-53-6 3-[(3-Pyridyl)[(2-tetrahydropyranyl)oxy]methyl]isoxazole-4-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-53-6.png)
CAS RN: 2006277-53-6
3-[(3-Pyridyl)[(2-tetrahydropyranyl)oxy]methyl]isoxazole-4-carboxylic Acid
- Product code: SSC-094503
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2006277-53-6 / 3-[oxan-2-yloxy(pyridin-3-yl)methyl]-1,2-oxazole-4-carboxylic acid
Basic Information
CAS
2006277-53-6
Multi CAS
No
Molecular Formula
C15H16N2O5
Molecular Weight
304.300000
Exact Mass
304.105922
SMILES
C1CCOC(C1)OC(C2=CN=CC=C2)C3=NOC=C3C(=O)O
InChI
InChI=1S/C15H16N2O5/c18-15(19)11-9-21-17-13(11)14(10-4-3-6-16-8-10)22-12-5-1-2-7-20-12/h3-4,6,8-9,12,14H,1-2,5,7H2,(H,18,19)
InChIKey
KTJDIAGFQMFWLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
74.22
TPSA
94.68
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
1.1
Consensus LogP
1.87
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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