2-chloro-1-{5-[2-(morpholin-4-yl)-2-oxoethyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 249327
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: c1(sc(CC(=O)N2CCOCC2)cc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(s1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C12H14ClNO3S/c13-8-10(15)11-2-1-9(18-11)7-12(16)14-3-5-17-6-4-14/h1-2H,3-8H2
• InChIKey: MHHIIVWIJVCAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{5-[2-(morpholin-4-yl)-2-oxoethyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{5-[2-(morpholin-4-yl)-2-oxoethyl]thiophen-2-yl}ethanone
• Synonyms: 2-chloro-1-[5-(2-morpholin-4-yl-2-oxoethyl)thien-2-yl]ethanone

Database IDs

• MDL Number: MFCD06655710
• PubChem SID: 164305237
• PubChem CID: 4962283

CALCULATED PROPERTIES

• Acid pKa: 14.19446
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1732153
• LogD (pH = 7.4): 1.1732153
• Log P: 1.1732153
• Molar Refractivity: 69.8857 cm^3
• Polarizability: 26.91034 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%