2-(morpholin-3-yl)-1-phenylethan-1-one hydrochloride

• ChemBase ID: 282762
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(CC1NCCOC1)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)CC1NCCOC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(10-4-2-1-3-5-10)8-11-9-15-7-6-13-11;/h1-5,11,13H,6-9H2;1H
• InChIKey: UMEDILICRQZHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-1-phenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-(morpholin-3-yl)-1-phenylethanone hydrochloride
• Synonyms: 2-(morpholin-3-yl)-1-phenylethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD20441659
• PubChem SID: 180668293
• PubChem CID: 54595500

CALCULATED PROPERTIES

• Acid pKa: 14.486033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0253879
• LogD (pH = 7.4): 0.6575583
• Log P: 1.1176232
• Molar Refractivity: 58.0392 cm^3
• Polarizability: 22.917532 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%