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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: >96%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 0.1g | >96% | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | >96% | 2 In Stock | Hong Kong | Inquiry |
| 1g | >96% | 2 In Stock | Shenzhen | Inquiry |
| 5g | >96% | 2 In Stock | Shanghai | Inquiry |
| 10g | >96% | 2 In Stock | Hong Kong | Inquiry |
| 25g | >96% | 2 In Stock | Shanghai | Inquiry |
1153285-35-8 / methyl 4-bromo-2-fluoro-5-nitrobenzoate
methyl 4-bromo-2-fluoro-5-nitrobenzoate | MFCD12173001 | DWB28535
Basic Information
CAS
1153285-35-8
Multi CAS
No
Molecular Formula
C8H5BrFNO4
Molecular Weight
278.030000
Exact Mass
276.938600
SMILES
COC(=O)C1=CC(=C(C=C1F)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H5BrFNO4/c1-15-8(12)4-2-7(11(13)14)5(9)3-6(4)10/h2-3H,1H3
InChIKey
VUWUSIPTJCXEGH-UHFFFAOYSA-N
Synonyms
methyl 4-bromo-2-fluoro-5-nitrobenzoate
MFCD12173001
DWB28535
AKOS009486804
methyl4-bromo-2-fluoro-5-nitrobenzoate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.09
TPSA
69.44
LogP / Solubility
WLOGP
2.28
MLOGP
2.02
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.8
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
