(2E)-3-[1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 233327
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n1(c(c(cc1C)/C=C/C(=O)O)C)Cc1occc1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)Cc1ccco1)C
• InChI: InChI=1S/C14H15NO3/c1-10-8-12(5-6-14(16)17)11(2)15(10)9-13-4-3-7-18-13/h3-8H,9H2,1-2H3,(H,16,17)/b6-5+
• InChIKey: WXNXIYIXQNHJHO-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD06335050
• PubChem SID: 164289237
• PubChem CID: 2113976

CALCULATED PROPERTIES

• Acid pKa: 3.9389555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0553179
• LogD (pH = 7.4): -0.56954145
• Log P: 2.623489
• Molar Refractivity: 70.0183 cm^3
• Polarizability: 25.659153 Å^3
• Polar Surface Area: 55.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.253

Product Information

• Purity: 95%