1-(2-aminoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 306976
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1([nH]c(=O)ccc1=O)CCN
• Canonical SMILES: NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C6H9N3O2/c7-3-4-9-6(11)2-1-5(10)8-9/h1-2H,3-4,7H2,(H,8,10)
• InChIKey: KCIFZAWTIOZTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-(2-aminoethyl)-2H-pyridazine-3,6-dione
• Synonyms: 1-(2-aminoethyl)-1,2-dihydropyridazine-3,6-dione

Database IDs

• MDL Number: MFCD20502508

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5982194
• LogD (pH = 7.4): -3.108479
• Log P: -1.7872684
• Molar Refractivity: 39.4979 cm^3
• Polarizability: 14.824853 Å^3
• Polar Surface Area: 75.43 Å^2