3-fluoropyridine-4-carboxylic acid hydrate

• ChemBase ID: 98468
• Molecular Formular: C6H6FNO3
• Molecular Mass: 159.1151432
• Monoisotopic Mass: 159.03317128
• SMILES: n1cc(c(cc1)C(=O)O)F.O
• Canonical SMILES: OC(=O)c1ccncc1F.O
• InChI: InChI=1S/C6H4FNO2.H2O/c7-5-3-8-2-1-4(5)6(9)10;/h1-3H,(H,9,10);1H2
• InChIKey: GNWRYEMRNQHSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-4-carboxylic acid hydrate
• IUPAC Traditional name: 3-fluoropyridine-4-carboxylic acid hydrate
• Synonyms: 3-Fluoropyridine-4-carboxylic acid monohydrate; 3-Fluoroisonicotinic acid monohydrate

Database IDs

• PubChem SID: 162105126
• PubChem CID: 45933672

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.3377576
• Log P: 0.55585825
• Molar Refractivity: 31.3737 cm^3
• Polarizability: 11.606624 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.392912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.582475

PROPERTIES

Safety Information

• Storage Warning: Irritant