2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)acetic acid

• ChemBase ID: 233444
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C10H8N2O4/c13-8(14)5-12-10(16)7-4-2-1-3-6(7)9(15)11-12/h1-4H,5H2,(H,11,15)(H,13,14)
• InChIKey: DSVPRFSMRMXXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)acetic acid
• IUPAC Traditional name: (1,4-dioxo-3H-phthalazin-2-yl)acetic acid
• Synonyms: (1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)acetic acid

Database IDs

• CAS Number: 2257-64-9
• MDL Number: MFCD03961612
• PubChem SID: 164289354
• PubChem CID: 2378263

CALCULATED PROPERTIES

• Acid pKa: 3.048757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6009161
• LogD (pH = 7.4): -3.6514857
• Log P: -0.18297526
• Molar Refractivity: 53.5961 cm^3
• Polarizability: 19.63145 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.289

Product Information

• Purity: 95%