N-(2-aminoethyl)furan-3-carboxamide hydrochloride

• ChemBase ID: 263038
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: c1(C(=O)NCCN)cocc1.Cl
• Canonical SMILES: NCCNC(=O)c1cocc1.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c8-2-3-9-7(10)6-1-4-11-5-6;/h1,4-5H,2-3,8H2,(H,9,10);1H
• InChIKey: YIGVXLZVNRLFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)furan-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)furan-3-carboxamide hydrochloride
• Synonyms: N-(2-aminoethyl)furan-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13195950
• PubChem SID: 164318948
• PubChem CID: 45792225

CALCULATED PROPERTIES

• Acid pKa: 14.026247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5509148
• LogD (pH = 7.4): -2.3569605
• Log P: -0.6091761
• Molar Refractivity: 40.4963 cm^3
• Polarizability: 15.278164 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -0.45

Product Information

• Purity: 95%