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 |
1150561-81-1 / 2-bromo-4-oxo-1H-pyridine-3-carboxylic acid
2-Bromo-4-hydroxynicotinic acid | 2-bromo-4-oxo-1H-pyridine-3-carboxylic acid | MFCD12026106
Basic Information
CAS
1150561-81-1
Multi CAS
Yes
Molecular Formula
C6H4BrNO3
Molecular Weight
218.000000
Exact Mass
216.937460
SMILES
C1=CNC(=C(C1=O)C(=O)O)Br
InChI
InChI=1S/C6H4BrNO3/c7-5-4(6(10)11)3(9)1-2-8-5/h1-2H,(H,8,9)(H,10,11)
InChIKey
KOXXROVSDNRBCY-UHFFFAOYSA-N
Synonyms
2-Bromo-4-hydroxynicotinic acid
2-bromo-4-oxo-1H-pyridine-3-carboxylic acid
MFCD12026106
3-Pyridinecarboxylic acid, 2-bromo-4-hydroxy-
2-Bromo-4-hydroxypyridine-3-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
41.72
TPSA
70.16
LogP / Solubility
WLOGP
0.84
MLOGP
0.74
XLogP3
1.3
Consensus LogP
0.96
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.46
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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