5-(1-aminoethyl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 24083
• Molecular Formular: C7H10ClNO3
• Molecular Mass: 191.6122
• Monoisotopic Mass: 191.03492087
• SMILES: o1c(ccc1C(N)C)C(=O)O.Cl
• Canonical SMILES: CC(c1ccc(o1)C(=O)O)N.Cl
• InChI: InChI=1S/C7H9NO3.ClH/c1-4(8)5-2-3-6(11-5)7(9)10;/h2-4H,8H2,1H3,(H,9,10);1H
• InChIKey: AMIDYQCAFFEQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-aminoethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(1-aminoethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 5-(1-Amino-ethyl)-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09997633
• PubChem SID: 160987390
• PubChem CID: 46735965

CALCULATED PROPERTIES

• Acid pKa: 2.9501283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1103003
• LogD (pH = 7.4): -2.1525588
• Log P: -2.110866
• Molar Refractivity: 38.4748 cm^3
• Polarizability: 14.800475 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false