CAS RN: 115600-17-4
2,5-PyriMidinedicarboxylic acid, 5-Methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251116 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115600-17-4
- Purity/Analytical Methods: >99.0%
115600-17-4 / dimethyl pyrimidine-2,5-dicarboxylate
Dimethyl pyrimidine-2,5-dicarboxylate | RefChem:588312 | 865-207-8
Basic Information
CAS
115600-17-4
Multi CAS
Yes
Molecular Formula
C8H8N2O4
Molecular Weight
196.160000
Exact Mass
196.048407
SMILES
COC(=O)C1=CN=C(N=C1)C(=O)OC
InChI
InChI=1S/C8H8N2O4/c1-13-7(11)5-3-9-6(10-4-5)8(12)14-2/h3-4H,1-2H3
InChIKey
BBRSRYSYHOLQRT-UHFFFAOYSA-N
Synonyms
Dimethyl pyrimidine-2,5-dicarboxylate
RefChem:588312
865-207-8
MFCD26127433
2,5-DIMETHYL PYRIMIDINE-2,5-DICARBOXYLATE
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
44.71
TPSA
78.38
LogP / Solubility
WLOGP
0.05
MLOGP
0.04
XLogP3
0.2
Consensus LogP
0.1
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
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)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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