![CAS 2006277-29-6 3-[Hydroxy(3-pyridyl)methyl]isoxazole-4-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-29-6.png)
CAS RN: 2006277-29-6
3-[Hydroxy(3-pyridyl)methyl]isoxazole-4-carboxylic Acid
- Product code: SSC-094481
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 | Shenzhen | Inquiry |
2006277-29-6 / 3-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazole-4-carboxylic acid
Basic Information
CAS
2006277-29-6
Multi CAS
No
Molecular Formula
C10H8N2O4
Molecular Weight
220.180000
Exact Mass
220.048407
SMILES
C1=CC(=CN=C1)C(C2=NOC=C2C(=O)O)O
InChI
InChI=1S/C10H8N2O4/c13-9(6-2-1-3-11-4-6)8-7(10(14)15)5-16-12-8/h1-5,9,13H,(H,14,15)
InChIKey
UOSXPTRNTMESFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
51.76
TPSA
96.45
LogP / Solubility
WLOGP
0.85
MLOGP
0.75
XLogP3
-0.3
Consensus LogP
0.43
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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