7-(diethylamino)-2-oxo-4-(trifluoromethyl)-2H-chromene-3-carboxylic acid

• ChemBase ID: 41141
• Molecular Formular: C15H14F3NO4
• Molecular Mass: 329.2711696
• Monoisotopic Mass: 329.08749259
• SMILES: o1c(=O)c(c(c2c1cc(cc2)N(CC)CC)C(F)(F)F)C(=O)O
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2C(F)(F)F)C(=O)O)CC
• InChI: InChI=1S/C15H14F3NO4/c1-3-19(4-2)8-5-6-9-10(7-8)23-14(22)11(13(20)21)12(9)15(16,17)18/h5-7H,3-4H2,1-2H3,(H,20,21)
• InChIKey: UBLYBLZKNQBUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(diethylamino)-2-oxo-4-(trifluoromethyl)-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 7-(diethylamino)-2-oxo-4-(trifluoromethyl)chromene-3-carboxylic acid
• Synonyms: 7-(Diethylamino)-2-oxo-4-(trifluoromethyl)-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 333303-14-3
• MDL Number: MFCD03425755
• PubChem SID: 162045904
• PubChem CID: 2783026

CALCULATED PROPERTIES

• Acid pKa: 3.0308757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7417086
• LogD (pH = 7.4): -0.5522538
• Log P: 2.0468595
• Molar Refractivity: 76.7632 cm^3
• Polarizability: 27.864868 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

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

Product Information

• Purity: >95%