CAS RN: 1261737-95-4
5-ChloropyriMinde-4-Acetonitrile
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.20250208 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1261737-95-4
- Purity/Analytical Methods: >99.0%
1261737-95-4 / 2-(5-chloropyrimidin-4-yl)acetonitrile
Basic Information
CAS
1261737-95-4
Multi CAS
No
Molecular Formula
C6H4ClN3
Molecular Weight
153.570000
Exact Mass
153.009375
SMILES
C1=C(C(=NC=N1)CC#N)Cl
InChI
InChI=1S/C6H4ClN3/c7-5-3-9-4-10-6(5)1-2-8/h3-4H,1H2
InChIKey
HSXNXCMGGODPSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.36
TPSA
49.57
LogP / Solubility
WLOGP
1.2
MLOGP
1.05
XLogP3
0.5
Consensus LogP
0.92
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-2.81
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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