CAS RN: 60813-84-5
3-Iodo-2,4,5-trimethylthiophene (stabilized with Copper chip)
- Product code: SSC-169480
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: ≥96%
- 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 | ≥96% | 0 Out of Stock | Beijing | Inquiry |
60813-84-5 / 3-iodo-2,4,5-trimethylthiophene
Basic Information
CAS
60813-84-5
Multi CAS
No
Molecular Formula
C7H9IS
Molecular Weight
252.120000
Exact Mass
251.946970
InChI
InChI=1S/C7H9IS/c1-4-5(2)9-6(3)7(4)8/h1-3H3
InChIKey
FYPOBSHIONYIKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.43
H-bond acceptors
1
Molar refractivity
51.25
TPSA
28.2000
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
3.4
Consensus LogP
3.19
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-1.93
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
