CAS RN: 1289384-70-8
1-(6-Chloro-2-methylsulfanyl-pyrimidin-4-yl)-azetidine-3-carboxylic acid
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.20251222 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1289384-70-8
- Purity/Analytical Methods: >99.0%
1289384-70-8 / 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)azetidine-3-carboxylic acid
Basic Information
CAS
1289384-70-8
Multi CAS
No
Molecular Formula
C9H10ClN3O2S
Molecular Weight
259.710000
Exact Mass
259.018225
SMILES
CSC1=NC(=CC(=N1)Cl)N2CC(C2)C(=O)O
InChI
InChI=1S/C9H10ClN3O2S/c1-16-9-11-6(10)2-7(12-9)13-3-5(4-13)8(14)15/h2,5H,3-4H2,1H3,(H,14,15)
InChIKey
JEMXWXHBKMKHBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.16
TPSA
66.32
LogP / Solubility
WLOGP
1.37
MLOGP
1.22
XLogP3
1.8
Consensus LogP
1.46
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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