1-(furan-2-yl)-2-(morpholin-3-yl)ethan-1-one hydrochloride

• ChemBase ID: 238828
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: c1(C(=O)CC2NCCOC2)occc1.Cl
• Canonical SMILES: O=C(c1ccco1)CC1COCCN1.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c12-9(10-2-1-4-14-10)6-8-7-13-5-3-11-8;/h1-2,4,8,11H,3,5-7H2;1H
• InChIKey: XVNZGZXALXHRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-(morpholin-3-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(furan-2-yl)-2-(morpholin-3-yl)ethanone hydrochloride
• Synonyms: 1-(furan-2-yl)-2-(morpholin-3-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22378642
• PubChem SID: 164294738
• PubChem CID: 71756242

CALCULATED PROPERTIES

• Acid pKa: 12.755355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8443581
• LogD (pH = 7.4): -0.20139429
• Log P: 0.17786989
• Molar Refractivity: 50.4301 cm^3
• Polarizability: 19.822365 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.303

Product Information

• Purity: 95%