![CAS 2006277-34-3 3-[Hydroxy(phenyl)methyl]isoxazole-4-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-34-3.png)
CAS RN: 2006277-34-3
3-[Hydroxy(phenyl)methyl]isoxazole-4-carboxylic Acid
- Product code: SSC-094484
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 |
2006277-34-3 / 3-[hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylic acid
Basic Information
CAS
2006277-34-3
Multi CAS
No
Molecular Formula
C11H9NO4
Molecular Weight
219.190000
Exact Mass
219.053158
SMILES
C1=CC=C(C=C1)C(C2=NOC=C2C(=O)O)O
InChI
InChI=1S/C11H9NO4/c13-10(7-4-2-1-3-5-7)9-8(11(14)15)6-16-12-9/h1-6,10,13H,(H,14,15)
InChIKey
CCDDHDNFBNINSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.97
TPSA
83.56
LogP / Solubility
WLOGP
1.45
MLOGP
1.28
XLogP3
0.7
Consensus LogP
1.14
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-3.02
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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