(2E)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 33737
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1(CN2CCOCC2)c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCOCC1)/C=C/C(=O)O
• InChI: InChI=1S/C15H19NO4/c1-19-14-4-2-12(3-5-15(17)18)10-13(14)11-16-6-8-20-9-7-16/h2-5,10H,6-9,11H2,1H3,(H,17,18)/b5-3+
• InChIKey: LRCBHFOYDOGHQV-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-Methoxy-3-(morpholin-4-ylmethyl)phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD06801444
• PubChem SID: 160997044
• PubChem CID: 6033470

CALCULATED PROPERTIES

• Acid pKa: 3.7686498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7142366
• LogD (pH = 7.4): -1.4804397
• Log P: -0.6970625
• Molar Refractivity: 77.1403 cm^3
• Polarizability: 29.413113 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false