1-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propan-2-ol

• ChemBase ID: 184162
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c12c(OCCO2)cccc1OCC(O)CN
• Canonical SMILES: NCC(COc1cccc2c1OCCO2)O
• InChI: InChI=1S/C11H15NO4/c12-6-8(13)7-16-10-3-1-2-9-11(10)15-5-4-14-9/h1-3,8,13H,4-7,12H2
• InChIKey: WLHCVLYWHQOLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propan-2-ol

Database IDs

• PubChem SID: 164240072
• PubChem CID: 3731066

CALCULATED PROPERTIES

• Acid pKa: 14.095764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0660725
• LogD (pH = 7.4): -1.9914815
• Log P: -0.098611675
• Molar Refractivity: 57.3909 cm^3
• Polarizability: 23.015638 Å^3
• Polar Surface Area: 73.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds