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CAS 1211588-89-4 5-bromo-6-fluoropyridine-2-carboxylic acid molecular structure lightbox
CAS RN: 1211588-89-4

5-bromo-6-fluoropyridine-2-carboxylic acid

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Batchno.20250508 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1211588-89-4
  • Purity/Analytical Methods: >99.0%
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1211588-89-4 / 5-bromo-6-fluoropyridine-2-carboxylic acid

5-bromo-6-fluoropyridine-2-carboxylic acid | RefChem:533841 | 853-195-7

Standard CAS: 1211588-89-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211588-89-4
Multi CAS
No
Molecular Formula
C6H3BrFNO2
Molecular Weight
220.000000
Exact Mass
218.933120
SMILES
C1=CC(=NC(=C1Br)F)C(=O)O
InChI
InChI=1S/C6H3BrFNO2/c7-3-1-2-4(6(10)11)9-5(3)8/h1-2H,(H,10,11)
InChIKey
PYJKNQPPWHRMQT-UHFFFAOYSA-N
Synonyms
5-bromo-6-fluoropyridine-2-carboxylic acid RefChem:533841 853-195-7 5-bromo-6-fluoropicolinic acid 3-bromo-2-fluoro-6-pyridinecarboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.85
TPSA
50.19

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
1.8
Consensus LogP
1.65
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-2.87

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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