2-amino-1-(5-methylfuran-2-yl)ethan-1-ol

• ChemBase ID: 278515
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: c1(oc(cc1)C)C(O)CN
• Canonical SMILES: Cc1ccc(o1)C(CN)O
• InChI: InChI=1S/C7H11NO2/c1-5-2-3-7(10-5)6(9)4-8/h2-3,6,9H,4,8H2,1H3
• InChIKey: LOUYNTQIAKVVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(5-methylfuran-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(5-methylfuran-2-yl)ethanol
• Synonyms: 2-amino-1-(5-methylfuran-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD09041695
• PubChem SID: 164334425
• PubChem CID: 16768177

CALCULATED PROPERTIES

• Acid pKa: 13.132999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.146487
• LogD (pH = 7.4): -1.7629173
• Log P: -0.27151272
• Molar Refractivity: 38.0345 cm^3
• Polarizability: 14.792431 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.05

Product Information

• Purity: 95%