2H-1,3-benzodioxole-5,6-diamine dihydrochloride

• ChemBase ID: 87914
• Molecular Formular: C7H10Cl2N2O2
• Molecular Mass: 225.0725
• Monoisotopic Mass: 224.01193293
• SMILES: O1c2c(cc(c(c2)N)N)OC1.Cl.Cl
• Canonical SMILES: Nc1cc2OCOc2cc1N.Cl.Cl
• InChI: InChI=1S/C7H8N2O2.2ClH/c8-4-1-6-7(2-5(4)9)11-3-10-6;;/h1-2H,3,8-9H2;2*1H
• InChIKey: YXEJRYIEFFUUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5,6-diamine dihydrochloride
• IUPAC Traditional name: 2H-1,3-benzodioxole-5,6-diamine dihydrochloride
• Synonyms: 1,2-Diamino-4,5-methylenedioxybenzene dihydrochloride; 5,6-Diaminobenzo[1,3]dioxole dihydrochloride; 1,3-Benzodioxole-5,6-diamine dihydrochloride; 5,6-Diamino-1,3-benzodioxole dihydrochloride; MDB; 4,5-Methylenedioxy-1,2-phenylenediamine dihydrochloride; 1,2-DIAMINO-4,5-METHYLENEDIOXYBENZENE

Database IDs

• CAS Number: 81864-15-5
• MDL Number: MFCD00037497
• Beilstein Number: 5641607
• PubChem SID: 24893897; 162074954
• PubChem CID: 12896362

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09067589
• LogD (pH = 7.4): -0.061754238
• Log P: -0.061372623
• Molar Refractivity: 41.2257 cm^3
• Polarizability: 15.101503 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247°C

Safety Information

• Storage Condition: -20°C
• Storage Warning: Irritant/Light Sensitive/Store at -20°C
• 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
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02157587

Dihydrochloride
Fluorogenic reagent for α-ketoacids.

Sigma Aldrich - D4784

Application
Fluorogenic reagent for α-ketoacids.

REFERENCES

• Nakamura, M., et al., Chem. Pharm. Bull. , 35 : 687 (1987).