1-chloro-4-(morpholin-4-yl)but-3-en-2-one

• ChemBase ID: 273832
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: C(=C\N1CCOCC1)/C(=O)CCl
• Canonical SMILES: ClCC(=O)/C=C/N1CCOCC1
• InChI: InChI=1S/C8H12ClNO2/c9-7-8(11)1-2-10-3-5-12-6-4-10/h1-2H,3-7H2
• InChIKey: ULIBPRURSNBESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(morpholin-4-yl)but-3-en-2-one
• IUPAC Traditional name: 1-chloro-4-(morpholin-4-yl)but-3-en-2-one
• Synonyms: 1-chloro-4-(morpholin-4-yl)but-3-en-2-one

Database IDs

• MDL Number: MFCD18838694
• PubChem SID: 164329742
• PubChem CID: 13384031

CALCULATED PROPERTIES

• Acid pKa: 16.816145
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75807035
• LogD (pH = 7.4): 0.769306
• Log P: 0.76945114
• Molar Refractivity: 48.3747 cm^3
• Polarizability: 18.2841 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.39

Product Information

• Purity: 95%