![CAS 213699-52-6 5-[(3-MethoxyphenylaMino)Methylene]-2,2-diMethyl-1,3-dioxane-4,6-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/213699-52-6.gif)
CAS RN: 213699-52-6
5-[(3-MethoxyphenylaMino)Methylene]-2,2-diMethyl-1,3-dioxane-4,6-dione
- Product code: SSC-102034
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
213699-52-6 / 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
Basic Information
CAS
213699-52-6
Multi CAS
No
Molecular Formula
C14H15NO5
Molecular Weight
277.270000
Exact Mass
277.095023
SMILES
CC1(OC(=O)C(=CNC2=CC(=CC=C2)OC)C(=O)O1)C
InChI
InChI=1S/C14H15NO5/c1-14(2)19-12(16)11(13(17)20-14)8-15-9-5-4-6-10(7-9)18-3/h4-8,15H,1-3H3
InChIKey
VJUROJBWDHBLOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
70.96
TPSA
73.86
LogP / Solubility
WLOGP
1.83
MLOGP
1.62
XLogP3
2.4
Consensus LogP
1.95
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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