1-(5-methylfuran-2-yl)ethan-1-amine

• ChemBase ID: 30934
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: c1(oc(cc1)C)C(N)C
• Canonical SMILES: Cc1ccc(o1)C(N)C
• InChI: InChI=1S/C7H11NO/c1-5-3-4-7(9-5)6(2)8/h3-4,6H,8H2,1-2H3
• InChIKey: XEWUTPKFVOPDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylfuran-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-methylfuran-2-yl)ethanamine
• Synonyms: 1-(5-Methyl-furan-2-yl)-ethylamine; 1-(5-methyl-2-furyl)ethanamine

Database IDs

• CAS Number: 64270-99-1
• MDL Number: MFCD05215253
• PubChem SID: 160994241
• PubChem CID: 3964808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8560765
• LogD (pH = 7.4): -0.21708557
• Log P: 0.77539724
• Molar Refractivity: 36.4908 cm^3
• Polarizability: 14.160779 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.078

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%