2,3-dihydro-1,4-benzodioxine-6,7-diamine dihydrochloride

• ChemBase ID: 71473
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: c1c2c(cc(c1N)N)OCCO2.Cl.Cl
• Canonical SMILES: Nc1cc2OCCOc2cc1N.Cl.Cl
• InChI: InChI=1S/C8H10N2O2.2ClH/c9-5-3-7-8(4-6(5)10)12-2-1-11-7;;/h3-4H,1-2,9-10H2;2*1H
• InChIKey: XXHGNNYLGJCVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6,7-diamine dihydrochloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6,7-diamine dihydrochloride
• Synonyms: 2,3-Dihydro-1,4-benzodioxine-6,7-diamine dihydrochloride

Database IDs

• CAS Number: 81927-47-1
• MDL Number: MFCD01320394
• PubChem SID: 162037059
• PubChem CID: 50998512

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21802597
• LogD (pH = 7.4): -0.17209212
• Log P: -0.17147356
• Molar Refractivity: 46.4162 cm^3
• Polarizability: 16.935616 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT