4-[(diethylamino)methyl]-5-propylfuran-2-carboxylic acid hydrochloride

• ChemBase ID: 30703
• Molecular Formular: C13H22ClNO3
• Molecular Mass: 275.77168
• Monoisotopic Mass: 275.12882125
• SMILES: c1(cc(oc1CCC)C(=O)O)CN(CC)CC.Cl
• Canonical SMILES: CCCc1oc(cc1CN(CC)CC)C(=O)O.Cl
• InChI: InChI=1S/C13H21NO3.ClH/c1-4-7-11-10(9-14(5-2)6-3)8-12(17-11)13(15)16;/h8H,4-7,9H2,1-3H3,(H,15,16);1H
• InChIKey: WBPZOCLXNSXNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-5-propylfuran-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-[(diethylamino)methyl]-5-propylfuran-2-carboxylic acid hydrochloride
• Synonyms: 4-Diethylaminomethyl-5-propyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06002056
• PubChem SID: 160994010
• PubChem CID: 2967954

CALCULATED PROPERTIES

• Acid pKa: 2.7511292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21842639
• LogD (pH = 7.4): -0.23158549
• Log P: -0.21837574
• Molar Refractivity: 68.0197 cm^3
• Polarizability: 25.713486 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false