2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino}ethan-1-ol

• ChemBase ID: 16595
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c12c(ccc(c1)C(NCCO)C)OCCO2
• Canonical SMILES: OCCNC(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C12H17NO3/c1-9(13-4-5-14)10-2-3-11-12(8-10)16-7-6-15-11/h2-3,8-9,13-14H,4-7H2,1H3
• InChIKey: VCIJHPGKYRBWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino}ethanol
• Synonyms: 2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-ethylamino]-ethanol

Database IDs

• MDL Number: MFCD02999009
• PubChem SID: 160979902
• PubChem CID: 3145901

CALCULATED PROPERTIES

• Acid pKa: 15.601157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2866714
• LogD (pH = 7.4): -0.8478278
• Log P: 0.7712002
• Molar Refractivity: 60.9745 cm^3
• Polarizability: 24.145643 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false