4-cyano-2-methyl-5-(1H-pyrrol-1-yl)furan-3-carboxylic acid

• ChemBase ID: 249402
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(c(oc(c1C(=O)O)C)n1cccc1)C#N
• Canonical SMILES: N#Cc1c(oc(c1C(=O)O)C)n1cccc1
• InChI: InChI=1S/C11H8N2O3/c1-7-9(11(14)15)8(6-12)10(16-7)13-4-2-3-5-13/h2-5H,1H3,(H,14,15)
• InChIKey: VIJZLONZUHJCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-methyl-5-(1H-pyrrol-1-yl)furan-3-carboxylic acid
• IUPAC Traditional name: 4-cyano-2-methyl-5-(pyrrol-1-yl)furan-3-carboxylic acid
• Synonyms: 4-cyano-2-methyl-5-(1H-pyrrol-1-yl)-3-furoic acid

Database IDs

• MDL Number: MFCD06655777
• PubChem SID: 164305312
• PubChem CID: 4962350

CALCULATED PROPERTIES

• Acid pKa: 3.9837446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49222514
• LogD (pH = 7.4): -2.1937964
• Log P: 1.0341
• Molar Refractivity: 65.7046 cm^3
• Polarizability: 20.520252 Å^3
• Polar Surface Area: 79.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210°C
• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%