2-oxo-7-propyl-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid

• ChemBase ID: 191413
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(c(=O)[nH]c2c(c1)COC(C2)CCC)C(=O)O
• Canonical SMILES: CCCC1Cc2c(CO1)cc(c(=O)[nH]2)C(=O)O
• InChI: InChI=1S/C12H15NO4/c1-2-3-8-5-10-7(6-17-8)4-9(12(15)16)11(14)13-10/h4,8H,2-3,5-6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: IFBJDBRHWOQOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-7-propyl-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-7-propyl-1H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164247323
• PubChem CID: 2959862

CALCULATED PROPERTIES

• Acid pKa: 3.901463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2771002
• LogD (pH = 7.4): -2.8858325
• Log P: 0.32718724
• Molar Refractivity: 62.4382 cm^3
• Polarizability: 23.373142 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds