ethyl 6-chloro-4-hydroxy-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 816126
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(cnc2ncc(cc2c1O)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cn2)Cl
• InChI: InChI=1S/C11H9ClN2O3/c1-2-17-11(16)8-5-14-10-7(9(8)15)3-6(12)4-13-10/h3-5H,2H2,1H3,(H,13,14,15)
• InChIKey: ONGUEFVXXWAVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-4-hydroxy-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-4-hydroxy-1,8-naphthyridine-3-carboxylate
• Synonyms: ETHYL 6-CHLORO-4-HYDROXY-1,8-NAPHTHYRIDINE-3-CARBOXYLATE

Database IDs

• CAS Number: 339064-69-6

CALCULATED PROPERTIES

• Acid pKa: 8.840898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.548804
• LogD (pH = 7.4): 2.5339487
• Log P: 2.548997
• Molar Refractivity: 62.9548 cm^3
• Polarizability: 24.199337 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%