4,5-dimethoxybenzene-1,2-diamine

• ChemBase ID: 166806
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(cc(c(c1)OC)OC)N)N
• Canonical SMILES: COc1cc(N)c(cc1OC)N
• InChI: InChI=1S/C8H12N2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,9-10H2,1-2H3
• InChIKey: SKIUVOVOIJBJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxybenzene-1,2-diamine
• IUPAC Traditional name: 4,5-dimethoxybenzene-1,2-diamine
• Synonyms: 4,5-Dimethoxy1,2-benzenediamine Dihydrochloride; 4,5-Dimethoxy-1,2-phenylenediamine Dihydrochloride; 4,5-Dimethoxybenzene-1,2-diamine Dihydrochloride; DDB; 1,2-Diamino-4,5-dimethoxybenzene Dihydrochloride; 4,5-dimethoxybenzene-1,2-diamine

Database IDs

• CAS Number: 27841-33-4; 131076-14-7
• MDL Number: MFCD00462577
• PubChem SID: 162260939
• PubChem CID: 152939

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05725162
• LogD (pH = 7.4): -7.1969256E-4
• Log P: 5.1376668E-5
• Molar Refractivity: 48.3852 cm^3
• Polarizability: 17.654821 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water,
• Apperance: Tan Solid
• Melting Point: 126 - 128°C; 240-242°C (dec.)
• Hydrophobicity(logP): -0.11

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%; 98%

DETAILS

Toronto Research Chemicals - D416270

Reacts with aldehydes to produce highly fluorescent benzimidazole derivatives. Can be used for the detection of aromatic aldehydes as well as DTAN.

REFERENCES

• Iwata, T., et al.: Chem. Pharm. Bull., 33, 3499 (1985)
• Hara, S., et al.: J. Chromatography, 377, 111 (1985)
• Masui, H., et al: Inorg. Chem., 32, 258 (1993)