CAS RN: 847499-73-4
1-methyl-3-propyl-1H-Imidazolium thiocyanate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250717 | 1kg | Out of stock | Inquiry |
- Product code: starshine_CAS847499-73-4
- Purity/Analytical Methods: >99.0%
847499-73-4 / 1-methyl-3-propylimidazol-1-ium thiocyanate
Basic Information
CAS
847499-73-4
Multi CAS
Yes
Molecular Formula
C8H13N3S
Molecular Weight
183.280000
Exact Mass
183.083019
InChI
InChI=1S/C7H13N2.CHNS/c1-3-4-9-6-5-8(2)7-9;2-1-3/h5-7H,3-4H2,1-2H3;3H/q+1;/p-1
InChIKey
CMQJWXUIKLWXFA-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.88
TPSA
32.6
LogP / Solubility
WLOGP
0.74
MLOGP
0.65
XLogP3
0.74
Consensus LogP
0.71
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
