![CAS 97174-59-9 1,3-Bis(benzo[d][1,3]dioxol-4-yl)urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/97174-59-9.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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
97174-59-9 / 1,3-bis(1,3-benzodioxol-4-yl)urea
Basic Information
CAS
97174-59-9
Multi CAS
No
Molecular Formula
C15H12N2O5
Molecular Weight
300.270000
Exact Mass
300.074621
InChI
InChI=1S/C15H12N2O5/c18-15(16-9-3-1-5-11-13(9)21-7-19-11)17-10-4-2-6-12-14(10)22-8-20-12/h1-6H,7-8H2,(H2,16,17,18)
InChIKey
YHPOGLVHCGSZFI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.77
TPSA
78.05
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.1
Consensus LogP
2.45
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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![CAS 97193-46-9 4-[5-(pyridin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/97193-46-9.gif)
