1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 217779
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1(cn(c(=O)cc1)CCc1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)CCn1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C16H17NO5/c1-21-13-5-3-11(9-14(13)22-2)7-8-17-10-12(16(19)20)4-6-15(17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)
• InChIKey: YKWJFVLGDHSNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164273689
• PubChem CID: 12380586

CALCULATED PROPERTIES

• Acid pKa: 3.2272904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8782349
• LogD (pH = 7.4): -2.0671332
• Log P: 1.3733836
• Molar Refractivity: 81.2352 cm^3
• Polarizability: 30.64727 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds