N-{2-[(2-hydroxyethyl)amino]ethyl}furan-2-carboxamide hydrochloride

• ChemBase ID: 30466
• Molecular Formular: C9H15ClN2O3
• Molecular Mass: 234.68
• Monoisotopic Mass: 234.07712003
• SMILES: c1(C(=O)NCCNCCO)occc1.Cl
• Canonical SMILES: OCCNCCNC(=O)c1ccco1.Cl
• InChI: InChI=1S/C9H14N2O3.ClH/c12-6-5-10-3-4-11-9(13)8-2-1-7-14-8;/h1-2,7,10,12H,3-6H2,(H,11,13);1H
• InChIKey: USCUBVFEVJKWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-hydroxyethyl)amino]ethyl}furan-2-carboxamide hydrochloride
• IUPAC Traditional name: N-{2-[(2-hydroxyethyl)amino]ethyl}furan-2-carboxamide hydrochloride
• Synonyms: Furan-2-carboxylic acid [2-(2-hydroxy-ethylamino)-ethyl]-amide hydrochloride

Database IDs

• MDL Number: MFCD11506455
• PubChem SID: 160993773
• PubChem CID: 46736409

CALCULATED PROPERTIES

• Acid pKa: 14.001689
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.0106626
• LogD (pH = 7.4): -2.5827687
• Log P: -0.9466966
• Molar Refractivity: 51.4407 cm^3
• Polarizability: 19.605328 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false