Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
847499-74-5 / 1-hexyl-3-methylimidazol-3-ium thiocyanate
Basic Information
CAS
847499-74-5
Multi CAS
Yes
Molecular Formula
C11H19N3S
Molecular Weight
225.360000
Exact Mass
225.129969
InChI
InChI=1S/C10H19N2.CHNS/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1-3/h8-10H,3-7H2,1-2H3;3H/q+1;/p-1
InChIKey
NXPRQOCQANEODQ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
62.73
TPSA
32.6
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
1.91
Consensus LogP
1.83
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
-
2,4-DIFLUORO-3-METHYLBENZALDEHYDE
- CAS RN: 847502-88-9
- Product Code: starshine_CAS847502-88-9
- Purity/Analytical method: >99.0%
