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, 0.25g, 10g, 25g, 1000g
- Available purity: >97%
- Inventory rows with stock: 8
- 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 | -- | 5 In Stock | Beijing | Inquiry |
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | -- | 4 In Stock | Beijing | Inquiry |
| 5g | >97% | 4 In Stock | Beijing | Inquiry |
| 0.25g | -- | 2 In Stock | Shenzhen | Inquiry |
| 0.25g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 10g | -- | 1 In Stock | Shanghai | Inquiry |
| 10g | >97% | 1 In Stock | Beijing | Inquiry |
| 25g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 1000g | -- | 0 Out of Stock | Beijing | Inquiry |
1123171-91-4 / methyl 4-amino-3-bromo-5-fluorobenzoate
Methyl 4-Amino-3-bromo-5-fluorobenzoate | MFCD11846084 | 2-Bromo-6-fluoro-4-(methoxycarbonyl)aniline
Basic Information
CAS
1123171-91-4
Multi CAS
Yes
Molecular Formula
C8H7BrFNO2
Molecular Weight
248.050000
Exact Mass
246.964420
SMILES
COC(=O)C1=CC(=C(C(=C1)Br)N)F
InChI
InChI=1S/C8H7BrFNO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
InChIKey
RDASOBRMXWNFNB-UHFFFAOYSA-N
Synonyms
Methyl 4-Amino-3-bromo-5-fluorobenzoate
MFCD11846084
2-Bromo-6-fluoro-4-(methoxycarbonyl)aniline
4-amino-3-bromo-5-fluoro-benzoic acid methyl ester
SCHEMBL3653125
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.85
TPSA
52.32
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
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)
-2.84
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
