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

• ChemBase ID: 235976
• Molecular Formular: C10H14ClNO2S
• Molecular Mass: 247.74166
• Monoisotopic Mass: 247.04337737
• SMILES: c1(C(=O)CC2NCCOC2)sccc1.Cl
• Canonical SMILES: O=C(c1cccs1)CC1COCCN1.Cl
• InChI: InChI=1S/C10H13NO2S.ClH/c12-9(10-2-1-5-14-10)6-8-7-13-4-3-11-8;/h1-2,5,8,11H,3-4,6-7H2;1H
• InChIKey: CJHNOVGWMHQYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196487
• PubChem SID: 164291886
• PubChem CID: 71755617

CALCULATED PROPERTIES

• Molar Refractivity: 54.9291 cm^3
• Polarizability: 21.610126 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.344219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0276854
• LogD (pH = 7.4): 0.6283062
• Log P: 1.0305046

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.903

Product Information

• Purity: 95%