1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 35261
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(c(n(c(c1)C)Cc1occc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)Cc1ccco1)C
• InChI: InChI=1S/C12H13NO3/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: IAEYHHRNDQVTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(2-Furylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 854357-51-0
• MDL Number: MFCD06655893
• PubChem SID: 160998568
• PubChem CID: 4962470

CALCULATED PROPERTIES

• Acid pKa: 3.390528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.021602226
• LogD (pH = 7.4): -1.2870591
• Log P: 2.1182313
• Molar Refractivity: 60.2726 cm^3
• Polarizability: 22.14705 Å^3
• Polar Surface Area: 55.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.768

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%