CAS RN: 16218-32-9
2,7-Diiodophenanthrenequinone
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-069729
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 | Beijing | Inquiry |
16218-32-9 / 2,7-diiodophenanthrene-9,10-dione
Basic Information
CAS
16218-32-9
Multi CAS
No
Molecular Formula
C14H6I2O2
Molecular Weight
460.000000
Exact Mass
459.845720
SMILES
C1=CC2=C(C=C1I)C(=O)C(=O)C3=C2C=CC(=C3)I
InChI
InChI=1S/C14H6I2O2/c15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7/h1-6H
InChIKey
FJEXTLBWOUQIBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
H-bond acceptors
2
Molar refractivity
85.97
TPSA
34.14
LogP / Solubility
WLOGP
3.94
MLOGP
3.5
XLogP3
3.8
Consensus LogP
3.75
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.92
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
