methyl (2E)-3-(dimethylamino)-2-acetamidoprop-2-enoate

• ChemBase ID: 66616
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C(=O)(/C(=C\N(C)C)/NC(=O)C)OC
• Canonical SMILES: COC(=O)/C(=C\N(C)C)/NC(=O)C
• InChI: InChI=1S/C8H14N2O3/c1-6(11)9-7(5-10(2)3)8(12)13-4/h5H,1-4H3,(H,9,11)/b7-5+
• InChIKey: DUIYXFBABCZIPX-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(dimethylamino)-2-acetamidoprop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(dimethylamino)-2-acetamidoprop-2-enoate
• Synonyms: Methyl 2-acetylamino-3-dimethylaminopropenoate

Database IDs

• CAS Number: 188561-56-0
• MDL Number: MFCD08460374
• PubChem SID: 162032353
• PubChem CID: 55254588

CALCULATED PROPERTIES

• Acid pKa: 12.455606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83678246
• LogD (pH = 7.4): -0.83678573
• Log P: -0.83678234
• Molar Refractivity: 48.8337 cm^3
• Polarizability: 18.397236 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%