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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1580-05-8 / 2-bromo-4-fluoro-1,3,5-trimethylbenzene
Basic Information
CAS
1580-05-8
Multi CAS
No
Molecular Formula
C9H10BrF
Molecular Weight
217.080000
Exact Mass
215.994990
SMILES
CC1=CC(=C(C(=C1F)C)Br)C
InChI
InChI=1S/C9H10BrF/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,1-3H3
InChIKey
ZFFSUDYUALDHPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
Molar refractivity
48.31
TPSA
0.0000
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
3.8
Consensus LogP
3.47
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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