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 |
1187830-48-3 / 5-iodo-2-pyridin-3-yl-1,3-thiazole
5-Iodo-2-(pyridin-3-yl)thiazole | 3-(5-Iodothiazol-2-yl)pyridine | MFCD12963846
Basic Information
CAS
1187830-48-3
Multi CAS
No
Molecular Formula
C8H5IN2S
Molecular Weight
288.110000
Exact Mass
287.921820
SMILES
C1=CC(=CN=C1)C2=NC=C(S2)I
InChI
InChI=1S/C8H5IN2S/c9-7-5-11-8(12-7)6-2-1-3-10-4-6/h1-5H
InChIKey
XVVFOUKAALHWGR-UHFFFAOYSA-N
Synonyms
5-Iodo-2-(pyridin-3-yl)thiazole
3-(5-Iodothiazol-2-yl)pyridine
MFCD12963846
5-iodo-2-pyridin-3-yl-1,3-thiazole
C8H5IN2S
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.06
TPSA
25.78
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.2
Consensus LogP
2.5
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
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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