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

• ChemBase ID: 30645
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: c1(cc(oc1CC)C(=O)O)CN1CCCC1.Cl
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)O.Cl
• InChI: InChI=1S/C12H17NO3.ClH/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);1H
• InChIKey: LRGNRKKGFWKXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506486
• PubChem SID: 160993952
• PubChem CID: 46736434

CALCULATED PROPERTIES

• Acid pKa: 2.71271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9706803
• 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
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false