3-(3-methylbutyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase ID: 232192
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(nn(c(=O)c2c1cccc2)CCC(C)C)C(=O)O
• Canonical SMILES: CC(CCn1nc(C(=O)O)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C14H16N2O3/c1-9(2)7-8-16-13(17)11-6-4-3-5-10(11)12(15-16)14(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)
• InChIKey: RBMXIOPIOVVEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-(3-Methyl-butyl)-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD03986481
• PubChem SID: 164288102
• PubChem CID: 2490708

CALCULATED PROPERTIES

• Acid pKa: 2.862198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.042858575
• LogD (pH = 7.4): -0.85961616
• Log P: 2.6292224
• Molar Refractivity: 71.1101 cm^3
• Polarizability: 26.57098 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.673

Product Information

• Purity: 95%