7-chloro-2,4-bis(trifluoromethyl)-1,8-naphthyridine

• ChemBase ID: 39589
• Molecular Formular: C10H3ClF6N2
• Molecular Mass: 300.5876392
• Monoisotopic Mass: 299.98889511
• SMILES: c12nc(cc(c2ccc(n1)Cl)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Clc1ccc2c(n1)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H3ClF6N2/c11-7-2-1-4-5(9(12,13)14)3-6(10(15,16)17)18-8(4)19-7/h1-3H
• InChIKey: XLLWATLHAAVGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,4-bis(trifluoromethyl)-1,8-naphthyridine
• IUPAC Traditional name: 7-chloro-2,4-bis(trifluoromethyl)-1,8-naphthyridine
• Synonyms: 7-Chloro-2,4-bis(trifluoromethyl)-[1,8]naphthyridine; 7-Chloro-2,4-bis(trifluoromethyl)[1,8]naphthyridine; 7-Chloro-2,4-bis(trifluoroMethyl)-1,8-naphthyridine

Database IDs

• CAS Number: 106582-41-6
• MDL Number: MFCD00140156
• PubChem SID: 161002896
• PubChem CID: 2782947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.204002
• LogD (pH = 7.4): 4.204002
• Log P: 4.204002
• Molar Refractivity: 56.8367 cm^3
• Polarizability: 20.15993 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 °C; 92°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%