methyl (2E)-3-[(E)-4-aminobenzoyloxy]prop-2-enoate

• ChemBase ID: 41424
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C(=C\OC(=O)c1ccc(N)cc1)/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/OC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H11NO4/c1-15-10(13)6-7-16-11(14)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3/b7-6+
• InChIKey: MIHJXRPOCKDWIE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-[(E)-4-aminobenzoyloxy]prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-[(E)-4-aminobenzoyloxy]prop-2-enoate
• Synonyms: 3-Methoxy-3-oxo-1-propenyl 4-aminobenzenecarboxylate

Database IDs

• MDL Number: MFCD03001267
• PubChem SID: 162046187
• PubChem CID: 5706835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4573258
• LogD (pH = 7.4): 1.4578305
• Log P: 1.457837
• Molar Refractivity: 58.5606 cm^3
• Polarizability: 21.976208 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%