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

• ChemBase ID: 11579
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: c1cc(oc1CN(CC)CC)C(=O)O.Cl
• Canonical SMILES: CCN(Cc1ccc(o1)C(=O)O)CC.Cl
• InChI: InChI=1S/C10H15NO3.ClH/c1-3-11(4-2)7-8-5-6-9(14-8)10(12)13;/h5-6H,3-4,7H2,1-2H3,(H,12,13);1H
• InChIKey: SHRBNMKNNVOQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800552
• PubChem SID: 160974886
• PubChem CID: 42917373

CALCULATED PROPERTIES

• Acid pKa: 2.705028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.465001
• LogD (pH = 7.4): -1.4807918
• Log P: -1.4650687
• Molar Refractivity: 53.6225 cm^3
• Polarizability: 20.284376 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.317

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%