6-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 1806
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: Nc1ccc2c(=O)[nH][nH]c(=O)c2c1
• Canonical SMILES: Nc1ccc2c(c1)c(=O)[nH][nH]c2=O
• InChI: InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)
• InChIKey: HUDPLKWXRLNSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 4-aminophthalhydrazide; @4-aminophthalhydrazide
• Synonyms: 4-Aminophthalhydrazide; 6-Amino-2,3-dihydro-1,4-phthalazinedione; Isoluminol; 4-Aminophthalhydrazide; 6-氨基-2,3-二氢-1,4-酞嗪二酮; 异鲁米诺; 4-氨基邻苯二甲酰肼

Database IDs

• CAS Number: 3682-14-2
• MDL Number: MFCD00010560
• Beilstein Number: 164804
• PubChem SID: 160965262; 46508392; 24891326
• PubChem CID: 95014

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748107
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7137546
• LogD (pH = 7.4): -0.7135632
• Log P: -0.7135606
• Molar Refractivity: 47.3152 cm^3
• Polarizability: 16.488806 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.39
• LOG S: -1.86
• Solubility (Water): 2.43e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H7N3O2

DETAILS

DrugBank - DB02041

Drug information: experimental

Sigma Aldrich - A8264

Features and Benefits
能发出化学荧光。1
包装
1, 5, 10 g in glass bottle

Sigma Aldrich - 193178

Features and Benefits
Produces chemiluminescence.1