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: >98%
- 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 | >98% | 3 In Stock | Shanghai | Inquiry |
| 0.25g | >98% | 3 In Stock | Beijing | Inquiry |
| 1g | >98% | 3 In Stock | Shenzhen | Inquiry |
| 5g | >98% | 3 In Stock | Shanghai | Inquiry |
| 10g | >98% | 3 In Stock | Hong Kong | Inquiry |
| 25g | >98% | 2 In Stock | Shanghai | Inquiry |
1698028-23-7 / methyl 2-amino-4-bromo-6-fluorobenzoate
Basic Information
CAS
1698028-23-7
Multi CAS
No
Molecular Formula
C8H7BrFNO2
Molecular Weight
248.050000
Exact Mass
246.964420
SMILES
COC(=O)C1=C(C=C(C=C1F)Br)N
InChI
InChI=1S/C8H7BrFNO2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,11H2,1H3
InChIKey
RBMIFLUDJHVUDS-UHFFFAOYSA-N
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
2.4
Consensus LogP
2.03
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
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