2-amino-5-fluoropyridine-3-carboxylic acid

• ChemBase ID: 51587
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: c1(cnc(c(c1)C(=O)O)N)F
• Canonical SMILES: Fc1cnc(c(c1)C(=O)O)N
• InChI: InChI=1S/C6H5FN2O2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: LLLGMKGDTWQLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-fluoropyridine-3-carboxylic acid
• Synonyms: 2-Amino-5-fluoronicotinic acid; 2-Amino-5-fluoronicotinic acid

Database IDs

• CAS Number: 1196154-03-6
• MDL Number: MFCD13190373
• PubChem SID: 162056350
• PubChem CID: 49761575

CALCULATED PROPERTIES

• Acid pKa: 4.308407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2758413
• LogD (pH = 7.4): -2.0077379
• Log P: 0.84052616
• Molar Refractivity: 36.3876 cm^3
• Polarizability: 12.785616 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5FN2O2

DETAILS

Sigma Aldrich - ADE000127

Other Notes
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