1-amino-3-(2,6-dimethoxyphenoxy)propan-2-ol

• ChemBase ID: 263663
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: c1(OCC(O)CN)c(OC)cccc1OC
• Canonical SMILES: NCC(COc1c(OC)cccc1OC)O
• InChI: InChI=1S/C11H17NO4/c1-14-9-4-3-5-10(15-2)11(9)16-7-8(13)6-12/h3-5,8,13H,6-7,12H2,1-2H3
• InChIKey: CFOPEHCOUVSYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2,6-dimethoxyphenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2,6-dimethoxyphenoxy)propan-2-ol
• Synonyms: 1-amino-3-(2,6-dimethoxyphenoxy)propan-2-ol

Database IDs

• MDL Number: MFCD09729675
• PubChem SID: 164319573
• PubChem CID: 16782969

CALCULATED PROPERTIES

• Acid pKa: 14.095588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8945475
• LogD (pH = 7.4): -1.8199561
• Log P: 0.07291327
• Molar Refractivity: 59.3599 cm^3
• Polarizability: 23.733883 Å^3
• Polar Surface Area: 73.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): -0.182

Product Information

• Purity: 95%