CAS RN: 847744-19-8
3-(2-MERCAPTO-4,6-DIMETHYLPYRIMIDIN-5-YL)PROPANOIC ACID
- Product code: SSC-192365
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 | Hong Kong | Inquiry |
847744-19-8 / 3-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
Basic Information
CAS
847744-19-8
Multi CAS
No
Molecular Formula
C9H12N2O2S
Molecular Weight
212.270000
Exact Mass
212.061949
InChI
InChI=1S/C9H12N2O2S/c1-5-7(3-4-8(12)13)6(2)11-9(14)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
MCULFRXFRCFNQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.85
TPSA
65.98
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
0.3
Consensus LogP
1.21
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-2.76
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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