5-[(diethylamino)methyl]furan-3-carboxylic acid hydrochloride

• ChemBase ID: 23907
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: c1(cc(oc1)CN(CC)CC)C(=O)O.Cl
• Canonical SMILES: CCN(Cc1occ(c1)C(=O)O)CC.Cl
• InChI: InChI=1S/C10H15NO3.ClH/c1-3-11(4-2)6-9-5-8(7-14-9)10(12)13;/h5,7H,3-4,6H2,1-2H3,(H,12,13);1H
• InChIKey: BAOFNGGDTDXYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(diethylamino)methyl]furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-[(diethylamino)methyl]furan-3-carboxylic acid hydrochloride
• Synonyms: 5-Diethylaminomethyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD02915577
• PubChem SID: 160987214
• PubChem CID: 16236292

CALCULATED PROPERTIES

• Acid pKa: 3.9521794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.384251
• LogD (pH = 7.4): -1.3948852
• Log P: -1.3779666
• Molar Refractivity: 53.745 cm^3
• Polarizability: 20.28136 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false