methyl (2E)-2-[(dimethylamino)methylidene]-3-oxobutanoate

• ChemBase ID: 41127
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(=C\N(C)C)(/C(=O)OC)\C(=O)C
• Canonical SMILES: COC(=O)/C(=C/N(C)C)/C(=O)C
• InChI: InChI=1S/C8H13NO3/c1-6(10)7(5-9(2)3)8(11)12-4/h5H,1-4H3/b7-5+
• InChIKey: RPFZLULJSPXVDO-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-[(dimethylamino)methylidene]-3-oxobutanoate; methyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• IUPAC Traditional name: methyl (2E)-2-[(dimethylamino)methylidene]-3-oxobutanoate; methyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• Synonyms: methyl 2-[(dimethylamino)methylidene]-3-oxobutanoate; Methyl 2-acetyl-3-(dimethylamino)acrylate

Database IDs

• CAS Number: 203186-56-5
• MDL Number: MFCD08689663
• PubChem SID: 162045890
• PubChem CID: 15084433

CALCULATED PROPERTIES

• Acid pKa: 18.227163
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3625032
• LogD (pH = 7.4): 0.41634673
• Log P: 0.41707826
• Molar Refractivity: 45.3904 cm^3
• Polarizability: 17.238598 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C; 66 - 67 °C; 66-67°C
• Hydrophobicity(logP): 0.397

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%