2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid

• ChemBase ID: 11319
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1n(c(=O)c2c(c1CC(=O)O)cccc2)C
• Canonical SMILES: OC(=O)Cc1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O3/c1-13-11(16)8-5-3-2-4-7(8)9(12-13)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: FJIQQZXHNOTAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
• IUPAC Traditional name: (3-methyl-4-oxophthalazin-1-yl)acetic acid
• Synonyms: (3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid; 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid; (3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid

Database IDs

• CAS Number: 28081-52-9
• MDL Number: MFCD01192103
• PubChem SID: 160974626
• PubChem CID: 706524

CALCULATED PROPERTIES

• Acid pKa: 3.6900432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85748726
• LogD (pH = 7.4): -2.3585188
• Log P: 0.95093864
• Molar Refractivity: 57.2371 cm^3
• Polarizability: 21.086506 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%