![CAS 1554485-62-9 2-methylsulfanylpyrido[4,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1554485-62-9.gif)
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 | Hong Kong | Inquiry |
1554485-62-9 / 2-methylsulfanylpyrido[4,3-d]pyrimidine
Basic Information
CAS
1554485-62-9
Multi CAS
No
Molecular Formula
C8H7N3S
Molecular Weight
177.230000
Exact Mass
177.036068
SMILES
CSC1=NC=C2C=NC=CC2=N1
InChI
InChI=1S/C8H7N3S/c1-12-8-10-5-6-4-9-3-2-7(6)11-8/h2-5H,1H3
InChIKey
BSJONNQKXXWJNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
49.11
TPSA
38.67
LogP / Solubility
WLOGP
1.75
MLOGP
1.53
XLogP3
1.3
Consensus LogP
1.53
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.56
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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