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 | Shanghai | Inquiry |
1214379-79-9 / 2-bromo-1-(difluoromethyl)-4-methoxybenzene
Basic Information
CAS
1214379-79-9
Multi CAS
No
Molecular Formula
C8H7BrF2O
Molecular Weight
237.040000
Exact Mass
235.964830
SMILES
COC1=CC(=C(C=C1)C(F)F)Br
InChI
InChI=1S/C8H7BrF2O/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,8H,1H3
InChIKey
WSAKDJNZGGQTJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.65
TPSA
9.23
LogP / Solubility
WLOGP
3.4
MLOGP
2.99
XLogP3
3.2
Consensus LogP
3.2
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
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)
-1.76
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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1-Chloro-2-(difluoromethyl)-4-(trifluoromethyl) benzene
- CAS RN: 1214383-34-2
- Product Code: SSC-023867
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