CAS RN: 127527-24-6
2,5-Pyrimidinedicarboxylicacid(9CI)
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-035046
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 |
127527-24-6 / pyrimidine-2,5-dicarboxylic acid
Basic Information
CAS
127527-24-6
Multi CAS
No
Molecular Formula
C6H4N2O4
Molecular Weight
168.110000
Exact Mass
168.017107
SMILES
C1=C(C=NC(=N1)C(=O)O)C(=O)O
InChI
InChI=1S/C6H4N2O4/c9-5(10)3-1-7-4(6(11)12)8-2-3/h1-2H,(H,9,10)(H,11,12)
InChIKey
PIVRLVQKXVLRCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
35.95
TPSA
100.38
LogP / Solubility
WLOGP
-0.13
MLOGP
-0.12
XLogP3
-0.4
Consensus LogP
-0.22
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-3.84
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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