5-(pyridin-3-yl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 238917
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: o1c(ccc1c1cnccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(o1)c1cccnc1.Cl
• InChI: InChI=1S/C10H7NO3.ClH/c12-10(13)9-4-3-8(14-9)7-2-1-5-11-6-7;/h1-6H,(H,12,13);1H
• InChIKey: PMYHFNBDDQZSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(pyridin-3-yl)furan-2-carboxylic acid hydrochloride
• Synonyms: 5-(pyridin-3-yl)furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378658
• PubChem SID: 164294827
• PubChem CID: 71756269

CALCULATED PROPERTIES

• Acid pKa: 3.0429957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1007606
• LogD (pH = 7.4): -2.371598
• Log P: -0.020264504
• Molar Refractivity: 48.5619 cm^3
• Polarizability: 19.586994 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 1.744

Product Information

• Purity: 95%