1-(morpholin-4-yl)butane-1,3-dione

• ChemBase ID: 57813
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1CN(CCO1)C(=O)CC(=O)C
• Canonical SMILES: O=C(N1CCOCC1)CC(=O)C
• InChI: InChI=1S/C8H13NO3/c1-7(10)6-8(11)9-2-4-12-5-3-9/h2-6H2,1H3
• InChIKey: RKPILPRSNWEZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)butane-1,3-dione
• IUPAC Traditional name: 1-(morpholin-4-yl)butane-1,3-dione
• Synonyms: 4-Morpholin-4-yl-4-oxobutan-2-one; 1-(morpholin-4-yl)butane-1,3-dione

Database IDs

• CAS Number: 16695-54-8
• MDL Number: MFCD00059774
• PubChem SID: 162062576
• PubChem CID: 85550

CALCULATED PROPERTIES

• Acid pKa: 11.389614
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5795832
• LogD (pH = 7.4): -0.57962716
• Log P: -0.5795827
• Molar Refractivity: 43.229 cm^3
• Polarizability: 16.777683 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): -0.503

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: null%