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, 5g, 10g
- Available purity: >97%
- Inventory rows with stock: 5
- 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 | >97% | 1 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 1 In Stock | Shanghai | Inquiry |
| 10g | >97% | 1 In Stock | Beijing | Inquiry |
3853-91-6 / 1-iodo-2,3,4,5,6-pentamethylbenzene
Basic Information
CAS
3853-91-6
Multi CAS
Yes
Molecular Formula
C11H15I
Molecular Weight
274.140000
Exact Mass
274.021850
InChI
InChI=1S/C11H15I/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3
InChIKey
UXHBVYKGPRUHKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Molar refractivity
62.84
TPSA
0.0000
LogP / Solubility
WLOGP
3.83
MLOGP
3.38
XLogP3
4.4
Consensus LogP
3.87
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67
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
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