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: 1g, 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: ≥98%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 4 In Stock | Hong Kong | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 1000g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
630125-49-4 / 1-bromo-3-nitro-5-(trifluoromethyl)benzene
Basic Information
CAS
630125-49-4
Multi CAS
No
Molecular Formula
BC7H3NO2Rf3
Molecular Weight
270.000000
Exact Mass
268.929930
InChI
InChI=1S/C7H3BrF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
InChIKey
YHTVYRKVFAFVLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.8
TPSA
43.14
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
3.3
Consensus LogP
3.22
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
