CAS RN: 2219379-36-7
2-chloro-3-fluoro-5-iodopyridine-4-carboxylic acid
- Product code: SSC-106755
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2219379-36-7 / 2-chloro-3-fluoro-5-iodopyridine-4-carboxylic acid
Basic Information
CAS
2219379-36-7
Multi CAS
No
Molecular Formula
C6H2ClFINO2
Molecular Weight
301.440000
Exact Mass
300.880280
SMILES
C1=C(C(=C(C(=N1)Cl)F)C(=O)O)I
InChI
InChI=1S/C6H2ClFINO2/c7-5-4(8)3(6(11)12)2(9)1-10-5/h1H,(H,11,12)
InChIKey
COXWICAAMAQUIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.88
TPSA
50.19
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.01
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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