Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1057260-48-6 / 4-amino-5-bromo-6-ethoxypyridine-2-carboxylic acid
4-Amino-5-bromo-6-ethoxypicolinic acid | 4-amino-5-bromo-6-ethoxypyridine-2-carboxylic acid | MFCD14706820
Basic Information
CAS
1057260-48-6
Multi CAS
No
Molecular Formula
C8H9BrN2O3
Molecular Weight
261.070000
Exact Mass
259.979650
SMILES
CCOC1=C(C(=CC(=N1)C(=O)O)N)Br
InChI
InChI=1S/C8H9BrN2O3/c1-2-14-7-6(9)4(10)3-5(11-7)8(12)13/h3H,2H2,1H3,(H2,10,11)(H,12,13)
InChIKey
HWVYIEZXSZTOGS-UHFFFAOYSA-N
Synonyms
4-Amino-5-bromo-6-ethoxypicolinic acid
4-amino-5-bromo-6-ethoxypyridine-2-carboxylic acid
MFCD14706820
4-Amino-5-bromo-6-ethoxypicolinicacid
SCHEMBL1146133
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.48
TPSA
85.44
LogP / Solubility
WLOGP
1.52
MLOGP
1.35
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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