ethyl 6-chloro-2-hydroxy-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 61648
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(c(nc2ncc(cc2c1)Cl)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(Cl)cnc2nc1O
• InChI: InChI=1S/C11H9ClN2O3/c1-2-17-11(16)8-4-6-3-7(12)5-13-9(6)14-10(8)15/h3-5H,2H2,1H3,(H,13,14,15)
• InChIKey: QKKHFLOAHTUJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-2-hydroxy-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-2-hydroxy-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 6-chloro-2-hydroxy-1,8-naphthyridine-3-carboxylate

Database IDs

• MDL Number: MFCD19982793
• PubChem SID: 162027389
• PubChem CID: 56773857

CALCULATED PROPERTIES

• Acid pKa: 10.299545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1434476
• LogD (pH = 7.4): 3.1429164
• Log P: 3.1434543
• Molar Refractivity: 63.2683 cm^3
• Polarizability: 24.200743 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254 °C; 252-254°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%