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

• ChemBase ID: 278726
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: c1(oc(cc1)C)C(O)(CN)C
• Canonical SMILES: CC(c1ccc(o1)C)(CN)O
• InChI: InChI=1S/C8H13NO2/c1-6-3-4-7(11-6)8(2,10)5-9/h3-4,10H,5,9H2,1-2H3
• InChIKey: KWVBLNLMSMEPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233501
• PubChem SID: 164334636
• PubChem CID: 54594975

CALCULATED PROPERTIES

• Acid pKa: 13.046181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8838098
• LogD (pH = 7.4): -1.540347
• Log P: 0.009063945
• Molar Refractivity: 42.6727 cm^3
• Polarizability: 16.627953 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.349

Product Information

• Purity: 95%