ethyl 2-amino-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylate

• ChemBase ID: 188158
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(c(nc2c(c1)COC(C2)(C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2COC(Cc2nc1N)(C)C
• InChI: InChI=1S/C13H18N2O3/c1-4-17-12(16)9-5-8-7-18-13(2,3)6-10(8)15-11(9)14/h5H,4,6-7H2,1-3H3,(H2,14,15)
• InChIKey: HSTNBBMZWJAKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-7,7-dimethyl-5H,8H-pyrano[4,3-b]pyridine-3-carboxylate

Database IDs

• PubChem SID: 164244068
• PubChem CID: 606131

CALCULATED PROPERTIES

• Acid pKa: 18.902618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0560415
• LogD (pH = 7.4): 2.1723208
• Log P: 2.1740303
• Molar Refractivity: 69.0448 cm^3
• Polarizability: 25.947649 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds