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 |
175610-68-1 / 1-bromo-2-fluoro-3-methyl-5-nitrobenzene
Basic Information
CAS
175610-68-1
Multi CAS
No
Molecular Formula
C7H5BrFNO2
Molecular Weight
234.020000
Exact Mass
232.948770
SMILES
CC1=CC(=CC(=C1F)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrFNO2/c1-4-2-5(10(11)12)3-6(8)7(4)9/h2-3H,1H3
InChIKey
XDCQFNXIWGZLMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.49
TPSA
43.14
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-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
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1-Bromo-3-chloro-5,5-dimethylimidazolidine-2,4-dione
- CAS RN: 16079-88-2
- Product Code: SSC-068563
