4-oxo-3-pentyl-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase ID: 231929
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(nn(c(=O)c2c1cccc2)CCCCC)C(=O)O
• Canonical SMILES: CCCCCn1nc(C(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C14H16N2O3/c1-2-3-6-9-16-13(17)11-8-5-4-7-10(11)12(15-16)14(18)19/h4-5,7-8H,2-3,6,9H2,1H3,(H,18,19)
• InChIKey: QNAOZDDPIAUCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-pentyl-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 4-oxo-3-pentylphthalazine-1-carboxylic acid
• Synonyms: 4-Oxo-3-pentyl-3,4-dihydro-phthalazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD03985195
• PubChem SID: 164287839
• PubChem CID: 2440044

CALCULATED PROPERTIES

• Acid pKa: 2.862199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20040892
• LogD (pH = 7.4): -0.70206654
• Log P: 2.786772
• Molar Refractivity: 71.1625 cm^3
• Polarizability: 26.57098 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%