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

• ChemBase ID: 233727
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: c1(nn(c(=O)c2c1cccc2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(C(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O4/c14-6-5-13-10(15)8-4-2-1-3-7(8)9(12-13)11(16)17/h1-4,14H,5-6H2,(H,16,17)
• InChIKey: FDYWMLCMENHFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-(2-hydroxyethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD04621663
• PubChem SID: 164289637
• PubChem CID: 2393947

CALCULATED PROPERTIES

• Acid pKa: 2.4739625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5797346
• LogD (pH = 7.4): -3.1841843
• Log P: 0.3282023
• Molar Refractivity: 58.9802 cm^3
• Polarizability: 21.75837 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.621

Product Information

• Purity: 95%