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

• ChemBase ID: 56277
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1c2c(cc(c1)N(CC)CCCCN)c(=O)[nH][nH]c2=O
• Canonical SMILES: NCCCCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)CC
• InChI: InChI=1S/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)
• InChIKey: LEOJISUPFSWNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-aminobutyl)(ethyl)amino]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 6-[(4-aminobutyl)(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione
• Synonyms: ABEI; N-(4-Aminobutyl)-N-ethylisoluminol; 6-[(4-Aminobutyl)(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione; 4-(N1-Ethyl-4-aminobutylamino)phthalic hydrazide; 6-[N-(4-Aminobutyl)-N-ethylamino]-2,3-dihydro-1,4-phthalazinedione; 4-(N1-乙基-4-氨基丁基氨基)邻苯二甲酰肼; 6-[N-(4-氨基丁基)-N-乙氨基]-2,3-二氢-1,4-邻苯二甲酰肼; N-(4-氨基丁基)-N-乙基异鲁米诺

Database IDs

• CAS Number: 66612-29-1
• MDL Number: MFCD00010559
• Beilstein Number: 920895
• PubChem SID: 24890404; 162061040
• PubChem CID: 196441

CALCULATED PROPERTIES

• Acid pKa: 13.705204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6664019
• LogD (pH = 7.4): -2.2427878
• Log P: 0.36055577
• Molar Refractivity: 79.2518 cm^3
• Polarizability: 28.995636 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-260 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥90%; ≥90% (HPLC)
• Grade: for chemiluminescence
• Impurities: <15% water
• Empirical Formula (Hill Notation): C14H20N4O2

DETAILS

Sigma Aldrich - A0156

Features and Benefits
高效的化学发光 NH2-耦合剂，用于低至皮摩尔级的各种蛋白检测。1,2
Other Notes
Reportedly, the use of this material in chemiluminescent assays has distinct advantages over conventional radioimmunoassay.
包装
25, 250 mg in poly bottle

Sigma Aldrich - 269069

Features and Benefits
Efficient chemiluminescent NH2-coupling reagent for detection of a wide variety of proteins down to the picomole range.1,2

Sigma Aldrich - 03000

Features and Benefits
Efficient chemiluminescent NH2-coupling reagent for detection of a wide variety of proteins down to the picomole range.1,2
Other Notes
Used as pre-colummn labeling reagent in HPLC for detection by chemiluminescence. Derivatives are detectable in femtomole amounts3; Important chemiluminescent label used in chemilumicent-based immunoassays and other methods4,5