1-amino-2-(2,5-dimethylfuran-3-yl)propan-2-ol

• ChemBase ID: 278723
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: c1(c(oc(c1)C)C)C(O)(CN)C
• Canonical SMILES: NCC(c1cc(oc1C)C)(O)C
• InChI: InChI=1S/C9H15NO2/c1-6-4-8(7(2)12-6)9(3,11)5-10/h4,11H,5,10H2,1-3H3
• InChIKey: IBRCIFMMJKHDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(2,5-dimethylfuran-3-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-2-(2,5-dimethylfuran-3-yl)propan-2-ol
• Synonyms: 1-amino-2-(2,5-dimethylfuran-3-yl)propan-2-ol

Database IDs

• MDL Number: MFCD20233500
• PubChem SID: 164334633
• PubChem CID: 54594974

CALCULATED PROPERTIES

• Acid pKa: 13.639897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6369681
• LogD (pH = 7.4): -1.3852683
• Log P: 0.28862414
• Molar Refractivity: 47.9449 cm^3
• Polarizability: 18.389545 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%