CAS RN: 150807-96-8
4-CHLORO-6-(METHYLTHIO)PYRIMIDINE-5-CARBONITRILE
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.20260116 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS150807-96-8
- Purity/Analytical Methods: >99.0%
150807-96-8 / 4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile
Basic Information
CAS
150807-96-8
Multi CAS
No
Molecular Formula
C6H4ClN3S
Molecular Weight
185.640000
Exact Mass
184.981446
SMILES
CSC1=C(C(=NC=N1)Cl)C#N
InChI
InChI=1S/C6H4ClN3S/c1-11-6-4(2-8)5(7)9-3-10-6/h3H,1H3
InChIKey
MTONZJLJGIIQRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
43.54
TPSA
49.57
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
1.7
Consensus LogP
1.65
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
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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