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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1114547-55-5 / 2-chloro-3-fluoro-4-iodobenzonitrile
2-chloro-3-fluoro-4-iodobenzonitrile | MFCD32067788 | SCHEMBL1643385
Basic Information
CAS
1114547-55-5
Multi CAS
No
Molecular Formula
C7H2ClFIN
Molecular Weight
281.450000
Exact Mass
280.890450
SMILES
C1=CC(=C(C(=C1C#N)Cl)F)I
InChI
InChI=1S/C7H2ClFIN/c8-6-4(3-11)1-2-5(10)7(6)9/h1-2H
InChIKey
MHHJOOGNFGNVOF-UHFFFAOYSA-N
Synonyms
2-chloro-3-fluoro-4-iodobenzonitrile
MFCD32067788
SCHEMBL1643385
MHHJOOGNFGNVOF-UHFFFAOYSA-N
2-chloro-3-fluoro-4-iodo-benzonitrile
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
48.84
TPSA
23.79
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
3
Consensus LogP
2.86
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
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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- Purity/Analytical method: >99.0%
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