2-[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride

• ChemBase ID: 271205
• Molecular Formular: C8H11ClN4O
• Molecular Mass: 214.65214
• Monoisotopic Mass: 214.06213867
• SMILES: c1(nnc([nH]1)CCN)c1occc1.Cl
• Canonical SMILES: NCCc1nnc([nH]1)c1ccco1.Cl
• InChI: InChI=1S/C8H10N4O.ClH/c9-4-3-7-10-8(12-11-7)6-2-1-5-13-6;/h1-2,5H,3-4,9H2,(H,10,11,12);1H
• InChIKey: SUZOBRGEKAONGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]ethanamine hydrochloride
• Synonyms: 2-[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD17977104
• PubChem SID: 164327115
• PubChem CID: 50988722

CALCULATED PROPERTIES

• Acid pKa: 8.479722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5780807
• LogD (pH = 7.4): -2.7106116
• Log P: -1.7355907
• Molar Refractivity: 59.2213 cm^3
• Polarizability: 18.54988 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -0.351

Product Information

• Purity: 95%