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 |
1160574-49-1 / 5-bromo-1-chloro-2-fluoro-3-methylbenzene
5-Bromo-3-chloro-2-fluorotoluene | 5-bromo-1-chloro-2-fluoro-3-methylbenzene | MFCD11845903
Basic Information
CAS
1160574-49-1
Multi CAS
No
Molecular Formula
C7H5BrClF
Molecular Weight
223.470000
Exact Mass
221.924720
SMILES
CC1=CC(=CC(=C1F)Cl)Br
InChI
InChI=1S/C7H5BrClF/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,1H3
InChIKey
QPVLYXFDAOPVFQ-UHFFFAOYSA-N
Synonyms
5-Bromo-3-chloro-2-fluorotoluene
5-bromo-1-chloro-2-fluoro-3-methylbenzene
MFCD11845903
SCHEMBL13550057
SCHEMBL31693283
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
Molar refractivity
43.85
TPSA
0.0000
LogP / Solubility
WLOGP
3.55
MLOGP
3.13
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
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)
-1.56
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
