CAS RN: 802589-80-6
3-(2,6-DIMETHYL-4-OXO-1,4-DIHYDROPYRIMIDIN-5-YL)PROPANOIC ACID
- Product code: SSC-189191
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
802589-80-6 / 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
Basic Information
CAS
802589-80-6
Multi CAS
No
Molecular Formula
C9H12N2O3
Molecular Weight
196.200000
Exact Mass
196.084792
InChI
InChI=1S/C9H12N2O3/c1-5-7(3-4-8(12)13)9(14)11-6(2)10-5/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
LEQWIISCIONADN-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
50.29
TPSA
83.05
LogP / Solubility
WLOGP
0.4
MLOGP
0.36
XLogP3
-0.6
Consensus LogP
0.05
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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