CAS RN: 1185317-88-7
4-Chloro-5-cyano-2-(n-propyl-d7)-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.20250424 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC889846
1185317-88-7 / 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropyl)pyrimidine-5-carbonitrile
4-Chloro-5-cyano-2-(n-propyl-d7)-pyrimidine | AKOS015944611 | CS-17808
Basic Information
CAS
1185317-88-7
Multi CAS
No
Molecular Formula
C8H8ClN3
Molecular Weight
188.660000
Exact Mass
188.084612
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C1=NC=C(C(=N1)Cl)C#N
InChI
InChI=1S/C8H8ClN3/c1-2-3-7-11-5-6(4-10)8(9)12-7/h5H,2-3H2,1H3/i1D3,2D2,3D2
InChIKey
GSCHKUJNGSQWDV-NCKGIQLSSA-N
Synonyms
4-Chloro-5-cyano-2-(n-propyl-d7)-pyrimidine
AKOS015944611
CS-17808
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.75
TPSA
49.57
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.44
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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4-Chloro-5-methyl-2-(iso-propoxy-d7)-pyrimidine
- CAS RN: 1185317-95-6
- Product Code: LINC889847
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