![CAS 1322749-73-4 6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1322749-73-4.gif)
CAS RN: 1322749-73-4
6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid hydrochloride
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- Product code: starshine_CAS1322749-73-4
- Purity/Analytical Methods: >99.0%
1322749-73-4 / 6-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylic acid;hydrochloride
Basic Information
CAS
1322749-73-4
Multi CAS
No
Molecular Formula
C8H5BrClFN2O2
Molecular Weight
295.490000
Exact Mass
293.920700
SMILES
C1=CC2=NC(=C(N2C=C1Br)F)C(=O)O.Cl
InChI
InChI=1S/C8H4BrFN2O2.ClH/c9-4-1-2-5-11-6(8(13)14)7(10)12(5)3-4;/h1-3H,(H,13,14);1H
InChIKey
BAFLGBDVIBNBMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.06
TPSA
54.6
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.36
Consensus LogP
2.27
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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