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 | Hong Kong | Inquiry |
202865-74-5 / 1-bromo-5-fluoro-2-iodo-4-methylbenzene
Basic Information
CAS
202865-74-5
Multi CAS
No
Molecular Formula
C7H5BrFI
Molecular Weight
314.920000
Exact Mass
313.860340
SMILES
CC1=CC(=C(C=C1F)Br)I
InChI
InChI=1S/C7H5BrFI/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
InChIKey
CPKOXUVSOOKUDA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
Molar refractivity
51.55
TPSA
0.0000
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
3.7
Consensus LogP
3.43
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly 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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
