ethyl 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylate

• ChemBase ID: 71049
• Molecular Formular: C13H8F6N2O2
• Molecular Mass: 338.2052392
• Monoisotopic Mass: 338.04899683
• SMILES: c1(cc(c2c(n1)nc(cc2)C(=O)OCC)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccc2c(n1)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H8F6N2O2/c1-2-23-11(22)8-4-3-6-7(12(14,15)16)5-9(13(17,18)19)21-10(6)20-8/h3-5H,2H2,1H3
• InChIKey: SOGQRHUEDKQABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
• Synonyms: Ethyl 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylate

Database IDs

• MDL Number: MFCD22373660
• PubChem SID: 162036755
• PubChem CID: 66545150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9259152
• LogD (pH = 7.4): 3.9259152
• Log P: 3.9259152
• Molar Refractivity: 67.3725 cm^3
• Polarizability: 24.39534 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%