2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 54569
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1(cnc(c(c1)C(=O)O)N)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(cnc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)3-1-4(6(13)14)5(11)12-2-3/h1-2H,(H2,11,12)(H,13,14)
• InChIKey: KTYDRFWLNANPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Amino-5-(trifluoromethyl)nicotinic acid; 2-Amino-5-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 944900-39-4
• MDL Number: MFCD10696245
• PubChem SID: 162059332
• PubChem CID: 50989692

CALCULATED PROPERTIES

• Acid pKa: 2.544714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24036591
• LogD (pH = 7.4): -1.1288873
• Log P: 0.41845697
• Molar Refractivity: 42.1449 cm^3
• Polarizability: 14.469615 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H5F3N2O2

DETAILS

Sigma Aldrich - ADE000199

Other Notes
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