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

• ChemBase ID: 231928
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1c(c2c(c(=O)n1CC(C)C)cccc2)C(=O)O
• Canonical SMILES: CC(Cn1nc(C(=O)O)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C13H14N2O3/c1-8(2)7-15-12(16)10-6-4-3-5-9(10)11(14-15)13(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)
• InChIKey: YVGKYKHSFHRXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-Isobutyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD03985194
• PubChem SID: 164287838
• PubChem CID: 2440042

CALCULATED PROPERTIES

• Acid pKa: 2.774388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4004541
• LogD (pH = 7.4): -1.2333899
• Log P: 2.2626076
• Molar Refractivity: 66.4321 cm^3
• Polarizability: 24.738705 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%