5-[(diethylamino)methyl]-2-phenylfuran-3-carboxylic acid hydrochloride

• ChemBase ID: 11672
• Molecular Formular: C16H20ClNO3
• Molecular Mass: 309.7879
• Monoisotopic Mass: 309.11317119
• SMILES: c1c(c(oc1CN(CC)CC)c1ccccc1)C(=O)O.Cl
• Canonical SMILES: CCN(Cc1cc(c(o1)c1ccccc1)C(=O)O)CC.Cl
• InChI: InChI=1S/C16H19NO3.ClH/c1-3-17(4-2)11-13-10-14(16(18)19)15(20-13)12-8-6-5-7-9-12;/h5-10H,3-4,11H2,1-2H3,(H,18,19);1H
• InChIKey: YUEBGCIQZHSUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(diethylamino)methyl]-2-phenylfuran-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-[(diethylamino)methyl]-2-phenylfuran-3-carboxylic acid hydrochloride
• Synonyms: 5-Diethylaminomethyl-2-phenyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800553
• PubChem SID: 160974979
• PubChem CID: 16187039

CALCULATED PROPERTIES

• Acid pKa: 4.101579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1723688
• LogD (pH = 7.4): 0.17794336
• Log P: 0.18273422
• Molar Refractivity: 78.7587 cm^3
• Polarizability: 31.21748 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false