![CAS 2454396-93-9 Pyrido[4,3-d]pyrimidin-4(3H)-one, 7-chloro-8-fluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2454396-93-9.gif)
CAS RN: 2454396-93-9
Pyrido[4,3-d]pyrimidin-4(3H)-one, 7-chloro-8-fluoro-
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.20251030 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2454396-93-9
- Purity/Analytical Methods: >99.0%
2454396-93-9 / 7-chloro-8-fluoro-3H-pyrido[4,3-d]pyrimidin-4-one
Basic Information
CAS
2454396-93-9
Multi CAS
No
Molecular Formula
C7H3ClFN3O
Molecular Weight
199.570000
Exact Mass
198.994868
SMILES
C1=C2C(=C(C(=N1)Cl)F)N=CNC2=O
InChI
InChI=1S/C7H3ClFN3O/c8-6-4(9)5-3(1-10-6)7(13)12-2-11-5/h1-2H,(H,11,12,13)
InChIKey
YHKKQHYHYCPPGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.13
TPSA
58.64
LogP / Solubility
WLOGP
1.11
MLOGP
0.98
XLogP3
0.7
Consensus LogP
0.93
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 2454396-94-0 Pyrido[4,3-d]pyrimidine, 4,7-dichloro-8-fluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2454396-94-0.gif)
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