CAS RN: 1261216-28-7
5-bromo-2-chloro-1-fluoro-3-methoxybenzene
- Product code: SSC-032404
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 |
1261216-28-7 / 5-bromo-2-chloro-1-fluoro-3-methoxybenzene
Basic Information
CAS
1261216-28-7
Multi CAS
No
Molecular Formula
C7H5BrClFO
Molecular Weight
239.470000
Exact Mass
237.919630
SMILES
COC1=C(C(=CC(=C1)Br)F)Cl
InChI
InChI=1S/C7H5BrClFO/c1-11-6-3-4(8)2-5(10)7(6)9/h2-3H,1H3
InChIKey
LWXJTVPIAGWACZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.66
TPSA
9.23
LogP / Solubility
WLOGP
3.25
MLOGP
2.86
XLogP3
3.3
Consensus LogP
3.14
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-1.87
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
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