CAS RN: 72846-00-5
1-Phenylmethyl-5-phenyl-barbituric acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-182337
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
72846-00-5 / 1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
Basic Information
CAS
72846-00-5
Multi CAS
Yes
Molecular Formula
C17H14N2O3
Molecular Weight
294.300000
Exact Mass
294.100442
InChI
InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)
InChIKey
KCWWCWMGJOWTMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.71
TPSA
66.48
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.2
Consensus LogP
2.02
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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