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 | Shenzhen | Inquiry |
224776-16-3 / methyl 3-pyrimidin-5-ylpropanoate
Basic Information
CAS
224776-16-3
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
SMILES
COC(=O)CCC1=CN=CN=C1
InChI
InChI=1S/C8H10N2O2/c1-12-8(11)3-2-7-4-9-6-10-5-7/h4-6H,2-3H2,1H3
InChIKey
IETPBWLTYJTNJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
42.37
TPSA
52.08
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
0.3
Consensus LogP
0.46
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-3.32
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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![CAS 224789-21-3 2-(2-ETHOXYPHENYL)-5-METHYL-7-PROPYL-3H-IMIDAZOL[5,1-F][1,2,4]-TRIAZIN-4-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/224789-21-3.gif)
