5-cyanofuran-2-carboxylic acid

• ChemBase ID: 294682
• Molecular Formular: C6H3NO3
• Molecular Mass: 137.09292
• Monoisotopic Mass: 137.01129296
• SMILES: OC(=O)c1ccc(o1)C#N
• Canonical SMILES: N#Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H3NO3/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,(H,8,9)
• InChIKey: HHHCADSYQQJUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyanofuran-2-carboxylic acid
• IUPAC Traditional name: 5-cyanofuran-2-carboxylic acid
• Synonyms: 5-Cyanofuran-2-carboxylic acid

Database IDs

• CAS Number: 212197-74-5
• MDL Number: MFCD11897503
• PubChem SID: 180680213
• PubChem CID: 10855516

CALCULATED PROPERTIES

• Acid pKa: 3.1022599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9013655
• LogD (pH = 7.4): -2.9939451
• Log P: 0.46717268
• Molar Refractivity: 31.3042 cm^3
• Polarizability: 11.5272 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%