(2E)-3-{3-[(dimethylamino)methyl]-4-methoxyphenyl}prop-2-enoic acid

• ChemBase ID: 28548
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(c(ccc(/C=C/C(=O)O)c1)OC)CN(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)/C=C/C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-14(2)9-11-8-10(5-7-13(15)16)4-6-12(11)17-3/h4-8H,9H2,1-3H3,(H,15,16)/b7-5+
• InChIKey: UJBHNCBRCWQMAD-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{3-[(dimethylamino)methyl]-4-methoxyphenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{3-[(dimethylamino)methyl]-4-methoxyphenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{3-[(Dimethylamino)methyl]-4-methoxyphenyl}acrylic acid

Database IDs

• MDL Number: MFCD09878866
• PubChem SID: 160991855
• PubChem CID: 18786156

CALCULATED PROPERTIES

• Acid pKa: 4.014064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80120766
• LogD (pH = 7.4): -0.8638347
• Log P: -0.79556507
• Molar Refractivity: 68.0658 cm^3
• Polarizability: 25.755268 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false