2-{[(5-methylfuran-2-yl)methyl]amino}ethan-1-ol

• ChemBase ID: 13587
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: c1cc(oc1CNCCO)C
• Canonical SMILES: Cc1ccc(o1)CNCCO
• InChI: InChI=1S/C8H13NO2/c1-7-2-3-8(11-7)6-9-4-5-10/h2-3,9-10H,4-6H2,1H3
• InChIKey: HIZNEGARRMKWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methylfuran-2-yl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(5-methylfuran-2-yl)methyl]amino}ethanol
• Synonyms: 2-[(5-Methyl-furan-2-ylmethyl)-amino]-ethanol

Database IDs

• CAS Number: 22099-62-3
• MDL Number: MFCD04035019
• PubChem SID: 160976894
• PubChem CID: 3154446

CALCULATED PROPERTIES

• Acid pKa: 15.601518
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.292215
• LogD (pH = 7.4): -0.56199664
• Log P: 0.1013006
• Molar Refractivity: 43.1389 cm^3
• Polarizability: 16.630106 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false