[3-(2H-1,3-benzodioxol-5-yloxy)-2-hydroxypropyl](methyl)amine

• ChemBase ID: 263170
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c12cc(OCC(O)CNC)ccc1OCO2
• Canonical SMILES: CNCC(COc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C11H15NO4/c1-12-5-8(13)6-14-9-2-3-10-11(4-9)16-7-15-10/h2-4,8,12-13H,5-7H2,1H3
• InChIKey: JPQLPXOYMBEORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yloxy)-2-hydroxypropyl](methyl)amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yloxy)-2-hydroxypropyl](methyl)amine
• Synonyms: [3-(2H-1,3-benzodioxol-5-yloxy)-2-hydroxypropyl](methyl)amine

Database IDs

• MDL Number: MFCD11135189
• PubChem SID: 164319080
• PubChem CID: 43188080

CALCULATED PROPERTIES

• Acid pKa: 14.088856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7278194
• LogD (pH = 7.4): -1.627333
• Log P: 0.44406965
• Molar Refractivity: 56.975 cm^3
• Polarizability: 23.010792 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.779

Product Information

• Purity: 95%