4-oxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase ID: 42301
• Molecular Formular: C16H9F3N2O3
• Molecular Mass: 334.2494696
• Monoisotopic Mass: 334.05652682
• SMILES: n1(nc(c2c(c1=O)cccc2)C(=O)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H9F3N2O3/c17-16(18,19)9-4-3-5-10(8-9)21-14(22)12-7-2-1-6-11(12)13(20-21)15(23)24/h1-8H,(H,23,24)
• InChIKey: KEJRCWXHFCFPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylic acid
• Synonyms: 4-Oxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1-phthalazinecarboxylic acid; 3-(4-Carboxy-1-oxophthalazin-2(1H)-yl)benzotrifluoride; 3,4-Dihydro-4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylic acid 97%

Database IDs

• MDL Number: MFCD00138613
• PubChem SID: 162047064
• PubChem CID: 2775911

CALCULATED PROPERTIES

• Acid pKa: 2.523807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68457514
• LogD (pH = 7.4): 0.04375683
• Log P: 3.5541112
• Molar Refractivity: 78.4392 cm^3
• Polarizability: 28.342134 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 213 °C; 210-213°C

Safety Information

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

Product Information

• Purity: >95%