![CAS 1172749-36-8 2-(Methylthio)-5,6,7,8-tetrahydropyrido-[4,3-d]pyrimidin-4(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1172749-36-8.gif)
CAS RN: 1172749-36-8
2-(Methylthio)-5,6,7,8-tetrahydropyrido-[4,3-d]pyrimidin-4(3H)-one
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.20260407 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1172749-36-8
- Purity/Analytical Methods: >99.0%
1172749-36-8 / 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
2-(methylthio)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one | MFCD12827453 | 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
Basic Information
CAS
1172749-36-8
Multi CAS
No
Molecular Formula
C8H11N3OS
Molecular Weight
197.260000
Exact Mass
197.062283
SMILES
CSC1=NC2=C(CNCC2)C(=O)N1
InChI
InChI=1S/C8H11N3OS/c1-13-8-10-6-2-3-9-4-5(6)7(12)11-8/h9H,2-4H2,1H3,(H,10,11,12)
InChIKey
ZPJNCVRBWFZBFA-UHFFFAOYSA-N
Synonyms
2-(methylthio)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
MFCD12827453
2-methylsulfanyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
pyrido[4,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-(methylthio)-
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.05
TPSA
57.78
LogP / Solubility
WLOGP
0.14
MLOGP
0.12
XLogP3
-0.4
Consensus LogP
-0.05
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
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)
-3.83
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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