5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 312333
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(cc(oc1CC)C(=O)O)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)O
• InChI: InChI=1S/C12H17NO3/c1-2-10-9(7-11(16-10)12(14)15)8-13-5-3-4-6-13/h7H,2-6,8H2,1H3,(H,14,15)
• InChIKey: JFBZPQRDKOIVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoic acid

Database IDs

• CAS Number: 844882-33-3
• MDL Number: MFCD05238556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97068036
• LogD (pH = 7.4): -0.9870006
• Log P: -0.9707566
• Molar Refractivity: 61.4625 cm^3
• Polarizability: 23.158733 Å^3
• Polar Surface Area: 53.68 Å^2