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 | Shenzhen | Inquiry |
1208076-02-1 / 5-chloro-1,3-difluoro-2-iodobenzene
1-chloro-2,4-difluoro-3-iodobenzene | 3-Chloro-2,6-difluoroiodobenzene | MFCD12922594
Basic Information
CAS
1208076-02-1
Multi CAS
Yes
Molecular Formula
C6H2ClF2I
Molecular Weight
274.430000
Exact Mass
273.885780
SMILES
C1=C(C=C(C(=C1F)I)F)Cl
InChI
InChI=1S/C6H2ClF2I/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
InChIKey
PPDYERFJZCTBDL-UHFFFAOYSA-N
Synonyms
1-chloro-2,4-difluoro-3-iodobenzene
3-Chloro-2,6-difluoroiodobenzene
MFCD12922594
SCHEMBL4582025
DTXSID601282821
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
44.09
TPSA
0.0000
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
3.4
Consensus LogP
3.15
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.11
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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4-Butylthiobenzamide
- CAS RN: 1208077-46-6
- Product Code: starshine_CAS1208077-46-6
- Purity/Analytical method: >99.0%
