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

• ChemBase ID: 61647
• Molecular Formular: C11H8BrClN2O2
• Molecular Mass: 315.55042
• Monoisotopic Mass: 313.94576719
• SMILES: c1(c(nc2ncc(cc2c1)Br)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(Br)cnc2nc1Cl
• InChI: InChI=1S/C11H8BrClN2O2/c1-2-17-11(16)8-4-6-3-7(12)5-14-10(6)15-9(8)13/h3-5H,2H2,1H3
• InChIKey: YBJKOMHKVBMRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982791
• PubChem SID: 162027388
• PubChem CID: 56773856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.191492
• LogD (pH = 7.4): 3.191492
• Log P: 3.191492
• Molar Refractivity: 69.658 cm^3
• Polarizability: 26.522411 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%