![CAS 2006278-04-0 3-[Phenyl[(2-tetrahydropyranyl)oxy]methyl]isoxazole-4-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006278-04-0.png)
CAS RN: 2006278-04-0
3-[Phenyl[(2-tetrahydropyranyl)oxy]methyl]isoxazole-4-carboxylic Acid
- Product code: SSC-094548
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 |
2006278-04-0 / 3-[oxan-2-yloxy(phenyl)methyl]-1,2-oxazole-4-carboxylic acid
Basic Information
CAS
2006278-04-0
Multi CAS
No
Molecular Formula
C16H17NO5
Molecular Weight
303.310000
Exact Mass
303.110673
SMILES
C1CCOC(C1)OC(C2=CC=CC=C2)C3=NOC=C3C(=O)O
InChI
InChI=1S/C16H17NO5/c18-16(19)12-10-21-17-14(12)15(11-6-2-1-3-7-11)22-13-8-4-5-9-20-13/h1-3,6-7,10,13,15H,4-5,8-9H2,(H,18,19)
InChIKey
CTEKQMBDOVQCNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.42
TPSA
81.79
LogP / Solubility
WLOGP
3.01
MLOGP
2.66
XLogP3
2.1
Consensus LogP
2.59
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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)
-2.44
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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