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

• ChemBase ID: 51722
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1c2c(cc(c1N)N)OCO2
• Canonical SMILES: Nc1cc2OCOc2cc1N
• InChI: InChI=1S/C7H8N2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3,8-9H2
• InChIKey: SNHKEQOYVVRBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5,6-diamine
• IUPAC Traditional name: 2H-1,3-benzodioxole-5,6-diamine
• Synonyms: DMB Dihydrochloride; 1,3-Benzodioxole-5,6-diamine Dihydrochloride; 1,2-Diamino-4,5-methylenedioxybenzene, Dihydrochloride; 1,3-Benzodioxole-5,6-diamine

Database IDs

• CAS Number: 818-15-5; 38608-07-0; 81864-15-5
• MDL Number: MFCD07780137
• PubChem SID: 162056485
• PubChem CID: 3080788

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

• Solubility: DMSO; Methanol; Water
• Apperance: Light Brown Solid
• Melting Point: >210°C (dec.); 95 - 97 (dec) °C

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere; Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

Toronto Research Chemicals - D416370

A highly sensitive reagent for α-keto acids. A fluorometric labeling reagent.

REFERENCES

• Kajihara, Y., et al.: Carb. Res., 331, 455 (2001)