2-(furan-2-yl)ethan-1-amine

• ChemBase ID: 14688
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: c1(occc1)CCN
• Canonical SMILES: NCCc1ccco1
• InChI: InChI=1S/C6H9NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2
• InChIKey: ZQSLNSHMUQXSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(furan-2-yl)ethanamine
• Synonyms: 2-(furan-2-yl)ethanamine; 2-(2-furyl)ethanamine; 2-Furan-2-yl-ethylamine

Database IDs

• CAS Number: 1121-46-6
• MDL Number: MFCD04113973
• PubChem SID: 160977995
• PubChem CID: 1132863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.768608
• LogD (pH = 7.4): -1.8288577
• Log P: 0.21922064
• Molar Refractivity: 31.7877 cm^3
• Polarizability: 12.321664 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.609

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%