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

• ChemBase ID: 233881
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: n1c(c(/C=C/C(=O)O)cc2c1cccc2)OCCC
• Canonical SMILES: CCCOc1nc2ccccc2cc1/C=C/C(=O)O
• InChI: InChI=1S/C15H15NO3/c1-2-9-19-15-12(7-8-14(17)18)10-11-5-3-4-6-13(11)16-15/h3-8,10H,2,9H2,1H3,(H,17,18)/b8-7+
• InChIKey: XABXGCZYGRGUEQ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610244
• PubChem SID: 164289791
• PubChem CID: 2451326

CALCULATED PROPERTIES

• Acid pKa: 4.2488694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3282096
• LogD (pH = 7.4): 0.60381645
• Log P: 3.6098576
• Molar Refractivity: 73.0305 cm^3
• Polarizability: 29.014042 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 4.004

Product Information

• Purity: 95%