![CAS 1562987-91-0 8-iodo-2-methylsulfanyl-pyrido[4,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1562987-91-0.gif)
CAS RN: 1562987-91-0
8-iodo-2-methylsulfanyl-pyrido[4,3-d]pyrimidine
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.20260527 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1562987-91-0
- Purity/Analytical Methods: >99.0%
1562987-91-0 / 8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine
Basic Information
CAS
1562987-91-0
Multi CAS
No
Molecular Formula
C8H6IN3S
Molecular Weight
303.130000
Exact Mass
302.932720
SMILES
CSC1=NC2=C(C=NC=C2C=N1)I
InChI
InChI=1S/C8H6IN3S/c1-13-8-11-3-5-2-10-4-6(9)7(5)12-8/h2-4H,1H3
InChIKey
BSRGXJLCDDVAMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
61.83
TPSA
38.67
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2
Consensus LogP
2.14
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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