![CAS 2454491-18-8 Pyrido[4,3-d]pyrimidin-4(3H)-one, 7-chloro-8-fluoro-2-(methylthio)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2454491-18-8.gif)
CAS RN: 2454491-18-8
Pyrido[4,3-d]pyrimidin-4(3H)-one, 7-chloro-8-fluoro-2-(methylthio)-
- Product code: SSC-119275
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
2454491-18-8 / 7-chloro-8-fluoro-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
Basic Information
CAS
2454491-18-8
Multi CAS
No
Molecular Formula
C8H5ClFN3OS
Molecular Weight
245.660000
Exact Mass
244.982589
SMILES
CSC1=NC2=C(C(=NC=C2C(=O)N1)Cl)F
InChI
InChI=1S/C8H5ClFN3OS/c1-15-8-12-5-3(7(14)13-8)2-11-6(9)4(5)10/h2H,1H3,(H,12,13,14)
InChIKey
HPGXBHHNEDTLJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.91
TPSA
58.64
LogP / Solubility
WLOGP
1.83
MLOGP
1.62
XLogP3
1.6
Consensus LogP
1.68
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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