![CAS 2006277-12-7 Methyl 3-[Hydroxy(phenyl)methyl]isoxazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-12-7.png)
CAS RN: 2006277-12-7
Methyl 3-[Hydroxy(phenyl)methyl]isoxazole-4-carboxylate
- Product code: SSC-094468
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 | Shanghai | Inquiry |
2006277-12-7 / methyl 3-[hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate
Basic Information
CAS
2006277-12-7
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
COC(=O)C1=CON=C1C(C2=CC=CC=C2)O
InChI
InChI=1S/C12H11NO4/c1-16-12(15)9-7-17-13-10(9)11(14)8-5-3-2-4-6-8/h2-7,11,14H,1H3
InChIKey
XQVBQLAPSFEJBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
58.35
TPSA
72.56
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
1.1
Consensus LogP
1.33
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
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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