2-[3-(2-hydroxyethyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetic acid

• ChemBase ID: 252501
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1n(c(=O)c2c(c1CC(=O)O)cccc2)CCO
• Canonical SMILES: OCCn1nc(CC(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C12H12N2O4/c15-6-5-14-12(18)9-4-2-1-3-8(9)10(13-14)7-11(16)17/h1-4,15H,5-7H2,(H,16,17)
• InChIKey: GFXRQJWQOBKJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-hydroxyethyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetic acid
• IUPAC Traditional name: [3-(2-hydroxyethyl)-4-oxophthalazin-1-yl]acetic acid
• Synonyms: [3-(2-hydroxyethyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD08444358
• PubChem SID: 164308411
• PubChem CID: 16227252

CALCULATED PROPERTIES

• Acid pKa: 3.6971045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5407677
• LogD (pH = 7.4): -3.0458012
• Log P: 0.2608366
• Molar Refractivity: 63.5294 cm^3
• Polarizability: 23.586023 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.425

Product Information

• Purity: 95%