![CAS 528593-71-7 5-[(1-Indolyl)Methyl]-3-Methylisoxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/528593-71-7.gif)
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 | Hong Kong | Inquiry |
528593-71-7 / 5-(indol-1-ylmethyl)-3-methyl-1,2-oxazole
Basic Information
CAS
528593-71-7
Multi CAS
No
Molecular Formula
C13H12N2O
Molecular Weight
212.250000
Exact Mass
212.094963
InChI
InChI=1S/C13H12N2O/c1-10-8-12(16-14-10)9-15-7-6-11-4-2-3-5-13(11)15/h2-8H,9H2,1H3
InChIKey
FPZFIAHARAHNDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
14
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.28
TPSA
30.96
LogP / Solubility
WLOGP
2.99
MLOGP
2.63
XLogP3
2.5
Consensus LogP
2.71
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 528594-63-0 1,4-Dioxa-7-azaspiro[4.5]decane-7-carboxylic acid, phenylMethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/528594-63-0.gif)
