Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 0.25g, 1g, 100g, 500g, 25g
- Available purity: >98%
- Inventory rows with stock: 7
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >98% | 4 In Stock | Shanghai | Inquiry |
| 10g | >98% | 4 In Stock | Shenzhen | Inquiry |
| 0.25g | >98% | 2 In Stock | Beijing | Inquiry |
| 1g | >98% | 2 In Stock | Shenzhen | Inquiry |
| 100g | >98% | 2 In Stock | Shanghai | Inquiry |
| 500g | >98% | 2 In Stock | Beijing | Inquiry |
| 25g | >98% | 1 In Stock | Beijing | Inquiry |
502496-36-8 / 3-bromo-5-fluoro-2-methylaniline
Basic Information
CAS
502496-36-8
Multi CAS
Yes
Molecular Formula
BC7H7NRf
Molecular Weight
204.040000
Exact Mass
202.974590
InChI
InChI=1S/C7H7BrFN/c1-4-6(8)2-5(9)3-7(4)10/h2-3H,10H2,1H3
InChIKey
DSYSVUWIAUMZDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.25
TPSA
26.02
LogP / Solubility
WLOGP
2.48
MLOGP
2.18
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
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)
-2.2
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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