2,4-bis(trifluoromethyl)imidazo[1,2-a]1,8-naphthyridine-8-carboxylic acid

• ChemBase ID: 39719
• Molecular Formular: C13H5F6N3O2
• Molecular Mass: 349.1881192
• Monoisotopic Mass: 349.02859574
• SMILES: c1c(nc2c(c1C(F)(F)F)ccc1n2cc(n1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cn2c(n1)ccc1c2nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H5F6N3O2/c14-12(15,16)6-3-8(13(17,18)19)21-10-5(6)1-2-9-20-7(11(23)24)4-22(9)10/h1-4H,(H,23,24)
• InChIKey: WUPWHEKPOBYAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(trifluoromethyl)imidazo[1,2-a]1,8-naphthyridine-8-carboxylic acid
• IUPAC Traditional name: 2,4-bis(trifluoromethyl)imidazo[1,2-a]1,8-naphthyridine-8-carboxylic acid
• Synonyms: 2,4-Bis(trifluoromethyl)imidazo[1,2-a][1,8]-naphthyridine-8-carboxylic acid; 2,4-Bis(trifluoromethyl)-8-carboxyimidazo[1,2-a][1,8]naphthyridine; 2,4-Bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridine-8-carboxylic acid

Database IDs

• CAS Number: 439094-96-9
• MDL Number: MFCD03425718
• PubChem SID: 161003026
• PubChem CID: 2782975

CALCULATED PROPERTIES

• Acid pKa: 1.9932842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9073864
• LogD (pH = 7.4): -0.30871835
• Log P: 1.8477762
• Molar Refractivity: 68.5194 cm^3
• Polarizability: 24.43563 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283 °C; 281-283°C

Safety Information

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

Product Information

• Purity: >95%; 95+%