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

• ChemBase ID: 16847
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: c1(C(=O)NCCN)ccco1.Cl
• Canonical SMILES: NCCNC(=O)c1ccco1.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c8-3-4-9-7(10)6-2-1-5-11-6;/h1-2,5H,3-4,8H2,(H,9,10);1H
• InChIKey: WHZVFHAKDAVPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)furan-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)furan-2-carboxamide hydrochloride
• Synonyms: Furan-2-carboxylic acid (2-amino-ethyl)-amide hydrochloride; N-(2-aminoethyl)-2-furamide hydrochloride

Database IDs

• CAS Number: 81253-55-6
• MDL Number: MFCD02675831
• PubChem SID: 160980154
• PubChem CID: 24213667

CALCULATED PROPERTIES

• Acid pKa: 14.012837
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6309066
• LogD (pH = 7.4): -2.4369252
• Log P: -0.689175
• Molar Refractivity: 40.3738 cm^3
• Polarizability: 15.281483 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.45

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl