2-oxo-7-(propan-2-yl)-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid

• ChemBase ID: 194659
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(c(=O)[nH]c2c(c1)COC(C2)C(C)C)C(=O)O
• Canonical SMILES: CC(C1OCc2c(C1)[nH]c(=O)c(c2)C(=O)O)C
• InChI: InChI=1S/C12H15NO4/c1-6(2)10-4-9-7(5-17-10)3-8(12(15)16)11(14)13-9/h3,6,10H,4-5H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: AFUFXACRYGRXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-7-(propan-2-yl)-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 7-isopropyl-2-oxo-1H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164250569
• PubChem CID: 2960025

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.8465986
• Log P: 0.2475914
• Molar Refractivity: 62.3088 cm^3
• Polarizability: 23.373142 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.10782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1586926

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds