4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase ID: 231930
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(c2c(c(=O)n1C(C)C)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c1-7(2)14-11(15)9-6-4-3-5-8(9)10(13-14)12(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: HIMMXXFRGQLXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-isopropyl-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-Isopropyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD03985196
• PubChem SID: 164287840
• PubChem CID: 2440048

CALCULATED PROPERTIES

• Acid pKa: 2.6758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95502526
• LogD (pH = 7.4): -1.7109017
• Log P: 1.7916873
• Molar Refractivity: 61.8553 cm^3
• Polarizability: 22.908339 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.525

Product Information

• Purity: 95%