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

• ChemBase ID: 55375
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: c1c2c(c(c(c1)N)N)OCCO2.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1N)OCCO2.Cl.Cl
• InChI: InChI=1S/C8H10N2O2.2ClH/c9-5-1-2-6-8(7(5)10)12-4-3-11-6;;/h1-2H,3-4,9-10H2;2*1H
• InChIKey: FHMMWSNRPLHJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5,6-diamine dihydrochloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5,6-diamine dihydrochloride
• Synonyms: 2,3-Dihydro-1,4-benzodioxine-5,6-diamine dihydrochloride

Database IDs

• MDL Number: MFCD07783709
• PubChem SID: 162060138
• PubChem CID: 24721525

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false