methyl 2-[(1Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate

• ChemBase ID: 39586
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C(=C\N(C)C)(/c1c(C(=O)OC)cccc1)\C(=O)OC
• Canonical SMILES: COC(=O)/C(=C\N(C)C)/c1ccccc1C(=O)OC
• InChI: InChI=1S/C14H17NO4/c1-15(2)9-12(14(17)19-4)10-7-5-6-8-11(10)13(16)18-3/h5-9H,1-4H3/b12-9-
• InChIKey: NCSXFYKIZLLOIV-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
• IUPAC Traditional name: methyl 2-[(1Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
• Synonyms: Methyl 2-[2-(dimethylamino)-1-(methoxycarbonyl)-vinyl]benzenecarboxylate; methyl 2-[2-(dimethylamino)-1-(methoxycarbonyl)vinyl]benzenecarboxylate

Database IDs

• MDL Number: MFCD08056598
• PubChem SID: 161002893
• PubChem CID: 18525950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8025094
• LogD (pH = 7.4): 2.1645048
• Log P: 2.1717744
• Molar Refractivity: 72.2424 cm^3
• Polarizability: 27.53592 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%