1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(morpholin-4-yl)propan-1-one hydrochloride

• ChemBase ID: 246223
• Molecular Formular: C15H20ClNO4
• Molecular Mass: 313.7766
• Monoisotopic Mass: 313.10808581
• SMILES: c12cc(C(=O)CCN3CCOCC3)ccc1OCCO2.Cl
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)CCN1CCOCC1.Cl
• InChI: InChI=1S/C15H19NO4.ClH/c17-13(3-4-16-5-7-18-8-6-16)12-1-2-14-15(11-12)20-10-9-19-14;/h1-2,11H,3-10H2;1H
• InChIKey: ZTJKTSSBHOYAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(morpholin-4-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(morpholin-4-yl)propan-1-one hydrochloride
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(morpholin-4-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD00097056
• PubChem SID: 164302133
• PubChem CID: 2807051

CALCULATED PROPERTIES

• Acid pKa: 15.743649
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27923343
• LogD (pH = 7.4): 0.93408805
• Log P: 0.95403665
• Molar Refractivity: 74.6211 cm^3
• Polarizability: 29.084984 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%