CAS RN: 1663476-15-0
1,3-Bis(2,6-di-i-propylphenyl)imidazolium bicarbonate
- Product code: SSC-072623
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1663476-15-0 / 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;hydrogen carbonate
Basic Information
CAS
1663476-15-0
Multi CAS
No
Molecular Formula
C28H38N2O3
Molecular Weight
450.600000
Exact Mass
450.288243
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3=C(C=CC=C3C(C)C)C(C)C.C(=O)(O)[O-]
InChI
InChI=1S/C27H37N2.CH2O3/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3)4/h9-21H,1-8H3;(H2,2,3,4)/q+1;/p-1
InChIKey
SJZXQLQEVHESQH-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
131.68
TPSA
69.17
LogP / Solubility
WLOGP
6.14
MLOGP
5.43
XLogP3
6.14
Consensus LogP
5.9
Log S (ESOL)
-6.48
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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