CAS RN: 675877-56-2
1,3-Dimesitylimidazolium-2-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-177279
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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
675877-56-2 / 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-carboxylate
Basic Information
CAS
675877-56-2
Multi CAS
Yes
Molecular Formula
C22H24N2O2
Molecular Weight
348.400000
Exact Mass
348.183778
InChI
InChI=1S/C22H24N2O2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22(25)26)20-17(5)11-14(2)12-18(20)6/h7-12H,1-6H3
InChIKey
NEHHJWFJQYAIPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
100.05
TPSA
48.94
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
6.2
Consensus LogP
3.93
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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