5-(furan-2-yl)pyridine-2-carboxylic acid

• ChemBase ID: 90331
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: n1c(ccc(c1)c1ccco1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cn1)c1ccco1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-4-3-7(6-11-8)9-2-1-5-14-9/h1-6H,(H,12,13)
• InChIKey: LTWJYKGQIACFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)pyridine-2-carboxylic acid
• Synonyms: 5-(2-furyl)pyridine-2-carboxylic acid; 5-(Fur-2-yl)pyridine-2-carboxylic acid 97%

Database IDs

• CAS Number: 930110-99-9
• MDL Number: MFCD10700052
• PubChem SID: 162077150
• PubChem CID: 26343608

CALCULATED PROPERTIES

• Acid pKa: 0.90279526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3673037
• LogD (pH = 7.4): -1.8139424
• Log P: 0.6090624
• Molar Refractivity: 48.3124 cm^3
• Polarizability: 19.585411 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-165°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%