Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 10g, 5g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 0.25g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 1g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 25g | ≥95% | 2 In Stock | Shenzhen | Inquiry |
840481-77-8 / tert-butyl 4-iodoimidazole-1-carboxylate
Basic Information
CAS
840481-77-8
Multi CAS
No
Molecular Formula
C8H11In2O2
Molecular Weight
294.090000
Exact Mass
293.986530
InChI
InChI=1S/C8H11IN2O2/c1-8(2,3)13-7(12)11-4-6(9)10-5-11/h4-5H,1-3H3
InChIKey
GRUJHCRLXRVGRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.58
TPSA
44.12
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2
Consensus LogP
2.09
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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