![CAS 114040-29-8 ETHYL 5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/114040-29-8.gif)
CAS RN: 114040-29-8
ETHYL 5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLATE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260302 | 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS114040-29-8
- Purity/Analytical Methods: >99.0%
114040-29-8 / ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate | MFCD03659569 | ethyl 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
Basic Information
CAS
114040-29-8
Multi CAS
No
Molecular Formula
C10H12N4O2
Molecular Weight
220.230000
Exact Mass
220.096026
SMILES
CCOC(=O)C1=NN2C(=CC(=NC2=N1)C)C
InChI
InChI=1S/C10H12N4O2/c1-4-16-9(15)8-12-10-11-6(2)5-7(3)14(10)13-8/h5H,4H2,1-3H3
InChIKey
XAUUKECCWYKGRX-UHFFFAOYSA-N
Synonyms
ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
MFCD03659569
ethyl 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 5,7-dimethyl-, ethyl ester
DTXSID60362777
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
56.21
TPSA
69.38
LogP / Solubility
WLOGP
0.92
MLOGP
0.81
XLogP3
1.5
Consensus LogP
1.08
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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