3-(1,4-dioxo-1,2,3,4,4a,5,8,8a-octahydrophthalazin-2-yl)benzoic acid

• ChemBase ID: 264939
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: N1(NC(=O)C2C(C1=O)CC=CC2)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1NN(c2cccc(c2)C(=O)O)C(=O)C2C1CC=CC2
• InChI: InChI=1S/C15H14N2O4/c18-13-11-6-1-2-7-12(11)14(19)17(16-13)10-5-3-4-9(8-10)15(20)21/h1-5,8,11-12H,6-7H2,(H,16,18)(H,20,21)
• InChIKey: FNOYGKWITUVKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-dioxo-1,2,3,4,4a,5,8,8a-octahydrophthalazin-2-yl)benzoic acid
• IUPAC Traditional name: 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)benzoic acid
• Synonyms: 3-(1,4-dioxo-1,2,3,4,4a,5,8,8a-octahydrophthalazin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD09048300
• PubChem SID: 164320849
• PubChem CID: 16775869

CALCULATED PROPERTIES

• Acid pKa: 3.887455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5006508
• LogD (pH = 7.4): -2.103941
• Log P: 1.1171505
• Molar Refractivity: 75.1773 cm^3
• Polarizability: 28.152252 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%