2,3-dihydro-1,4-benzodioxine-5,6-diamine

• ChemBase ID: 166810
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(ccc2c(c1N)OCCO2)N
• Canonical SMILES: Nc1ccc2c(c1N)OCCO2
• InChI: InChI=1S/C8H10N2O2/c9-5-1-2-6-8(7(5)10)12-4-3-11-6/h1-2H,3-4,9-10H2
• InChIKey: WFWLTLOQUABGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5,6-diamine
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5,6-diamine
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-5,6-diamine; 3,4-Ethylenedioxy-1,2-phenylenediamine; 1,2-Diamino-3,4-ethylenedioxybenzene

Database IDs

• CAS Number: 320386-55-8
• PubChem SID: 162260943
• PubChem CID: 4390463

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21430784
• LogD (pH = 7.4): -0.17204027
• Log P: -0.17147356
• Molar Refractivity: 46.4162 cm^3
• Polarizability: 16.937593 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow to Brown Solid
• Melting Point: 99-101°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D416310

Reacts with aldehydes to produce highly fluorescent imidazole derivatives. A fluorometric labeling reagent.