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 | Beijing | Inquiry |
6939-11-3 / 5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one
Basic Information
CAS
6939-11-3
Multi CAS
Yes
Molecular Formula
C5H6N2O2S
Molecular Weight
158.180000
Exact Mass
158.014999
InChI
InChI=1S/C5H6N2O2S/c1-9-3-2-6-5(10)7-4(3)8/h2H,1H3,(H2,6,7,8,10)
InChIKey
CDFYFTSELDPCJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
38.8
TPSA
57.88
LogP / Solubility
WLOGP
0.44
MLOGP
0.38
XLogP3
-0.2
Consensus LogP
0.21
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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