![CAS 877402-39-6 tert-butyl 2-(trifluoroMethyl)-5,6-dihydropyrido[3,4-d]pyriMidine-7(8H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/877402-39-6.gif)
CAS RN: 877402-39-6
tert-butyl 2-(trifluoroMethyl)-5,6-dihydropyrido[3,4-d]pyriMidine-7(8H)-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260204 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS877402-39-6
- Purity/Analytical Methods: >99.0%
877402-39-6 / tert-butyl 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
Basic Information
CAS
877402-39-6
Multi CAS
No
Molecular Formula
C13F3H16N3O2
Molecular Weight
303.280000
Exact Mass
303.119461
InChI
InChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-4-8-6-17-10(13(14,15)16)18-9(8)7-19/h6H,4-5,7H2,1-3H3
InChIKey
HBKOLFLTHFASNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.38
TPSA
55.32
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
1.9
Consensus LogP
2.39
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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