2-(2-aminoethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 306978
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCN
• Canonical SMILES: NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C10H11N3O2/c11-5-6-13-10(15)8-4-2-1-3-7(8)9(14)12-13/h1-4H,5-6,11H2,(H,12,14)
• InChIKey: BCJVDUHUXPYXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-(2-aminoethyl)-3H-phthalazine-1,4-dione
• Synonyms: 2-(2-aminoethyl)-2,3-dihydrophthalazine-1,4-dione

Database IDs

• CAS Number: 87365-18-2
• MDL Number: MFCD20502509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2698345
• LogD (pH = 7.4): -1.7806622
• Log P: -0.45794237
• Molar Refractivity: 55.4613 cm^3
• Polarizability: 20.507221 Å^3
• Polar Surface Area: 75.43 Å^2