3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)propanoic acid

• ChemBase ID: 249249
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O4/c14-9(15)5-6-13-11(17)8-4-2-1-3-7(8)10(16)12-13/h1-4H,5-6H2,(H,12,16)(H,14,15)
• InChIKey: QAUAVUXZOYSZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
• Synonyms: 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoic acid

Database IDs

• CAS Number: 4572-80-9
• MDL Number: MFCD02856533
• PubChem SID: 164305159
• PubChem CID: 931527

CALCULATED PROPERTIES

• Acid pKa: 3.602618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.838795
• LogD (pH = 7.4): -3.288087
• Log P: 0.054037474
• Molar Refractivity: 58.2955 cm^3
• Polarizability: 21.446486 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%