(2E)-3-(2-methoxyquinolin-3-yl)prop-2-enoic acid

• ChemBase ID: 237502
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1c(c(/C=C/C(=O)O)cc2c1cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1/C=C/C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-17-13-10(6-7-12(15)16)8-9-4-2-3-5-11(9)14-13/h2-8H,1H3,(H,15,16)/b7-6+
• InChIKey: FYWLPUONLPZDPD-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-methoxyquinolin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-methoxyquinolin-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(2-methoxyquinolin-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD04610243
• PubChem SID: 164293412
• PubChem CID: 2451322

CALCULATED PROPERTIES

• Acid pKa: 4.1042438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3054439
• LogD (pH = 7.4): -0.37546143
• Log P: 2.6288922
• Molar Refractivity: 63.7579 cm^3
• Polarizability: 25.32632 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%