2-methoxy-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid

• ChemBase ID: 191356
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(c(nc2c(c1)COC(C2)(C)C)OC)C(=O)O
• Canonical SMILES: COc1nc2CC(C)(C)OCc2cc1C(=O)O
• InChI: InChI=1S/C12H15NO4/c1-12(2)5-9-7(6-17-12)4-8(11(14)15)10(13-9)16-3/h4H,5-6H2,1-3H3,(H,14,15)
• InChIKey: HDLQIWUWKMTKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247266
• PubChem CID: 905612

CALCULATED PROPERTIES

• Acid pKa: 4.4547396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40984297
• LogD (pH = 7.4): -1.3537698
• Log P: 1.4925829
• Molar Refractivity: 61.2899 cm^3
• Polarizability: 23.432955 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds