CAS RN: 875160-00-2
1-ETHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBONITRILE
- Product code: SSC-197586
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
875160-00-2 / N-cyclopropyl-2-sulfanylidene-1H-quinoline-4-carboxamide
Basic Information
CAS
875160-00-2
Multi CAS
No
Molecular Formula
C13H12N2OS
Molecular Weight
244.310000
Exact Mass
244.067034
InChI
InChI=1S/C13H12N2OS/c16-13(14-8-5-6-8)10-7-12(17)15-11-4-2-1-3-9(10)11/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)
InChIKey
COBBOATVYIUJJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.62
TPSA
44.89
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
1.5
Consensus LogP
2.25
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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