1-amino-3-(naphthalen-1-yloxy)propan-2-ol

• ChemBase ID: 265610
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(OCC(O)CN)cccc1cccc2
• Canonical SMILES: NCC(COc1cccc2c1cccc2)O
• InChI: InChI=1S/C13H15NO2/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,15H,8-9,14H2
• InChIKey: ZFMCITCRZXLMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(naphthalen-1-yloxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(naphthalen-1-yloxy)propan-2-ol
• Synonyms: 1-amino-3-(naphthalen-1-yloxy)propan-2-ol

Database IDs

• MDL Number: MFCD00526461
• PubChem SID: 164321520
• PubChem CID: 159899

CALCULATED PROPERTIES

• Acid pKa: 14.095907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5897282
• LogD (pH = 7.4): -0.5151377
• Log P: 1.3777325
• Molar Refractivity: 62.8837 cm^3
• Polarizability: 26.225447 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%