6-[(6-aminohexyl)(ethyl)amino]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 133263
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: CCN(CCCCCCN)c1ccc2c(c1)c(=O)[nH][nH]c2=O
• Canonical SMILES: NCCCCCCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)CC
• InChI: InChI=1S/C16H24N4O2/c1-2-20(10-6-4-3-5-9-17)12-7-8-13-14(11-12)16(22)19-18-15(13)21/h7-8,11H,2-6,9-10,17H2,1H3,(H,18,21)(H,19,22)
• InChIKey: BEADQYOTAORBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(6-aminohexyl)(ethyl)amino]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 6-[(6-aminohexyl)(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione
• Synonyms: 6-(N-[6-Aminohexyl]-N-ethyl)amino-2,3-dihydro-1,4-phthalazine-1,4-dione; AHEI; N-(6-Aminohexyl)-N-ethylisoluminol

Database IDs

• CAS Number: 66612-32-6
• MDL Number: MFCD00063402
• PubChem SID: 162227540; 24890579
• PubChem CID: 3248794

CALCULATED PROPERTIES

• Acid pKa: 13.705205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7773639
• LogD (pH = 7.4): -1.354546
• Log P: 1.2496932
• Molar Refractivity: 88.4538 cm^3
• Polarizability: 32.669006 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - A1661

Application
Chemiluminescence is dramatically increased (up to 15×) in the presence of γ-cyclodextrin, with implications for improved sensitivity of biochemical assays.1