CAS RN: 2600372-33-4
2,6-diiodo-4-vinylphenyl acetate
- Product code: starshine_CAS2600372-33-4
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 |
2600372-33-4 / (4-ethenyl-2,6-diiodophenyl) acetate
Basic Information
CAS
2600372-33-4
Multi CAS
No
Molecular Formula
C10H8I2O2
Molecular Weight
413.980000
Exact Mass
413.861370
SMILES
CC(=O)OC1=C(C=C(C=C1I)C=C)I
InChI
InChI=1S/C10H8I2O2/c1-3-7-4-8(11)10(9(12)5-7)14-6(2)13/h3-5H,1H2,2H3
InChIKey
FNIKIZHFFLPQJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
73.28
TPSA
26.3
LogP / Solubility
WLOGP
3.46
MLOGP
3.07
XLogP3
3.7
Consensus LogP
3.41
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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