2-amino-3,5-dibromobenzaldehyde

• ChemBase ID: 148248
• Molecular Formular: C7H5Br2NO
• Molecular Mass: 278.9287
• Monoisotopic Mass: 276.87378779
• SMILES: c1c(cc(c(c1C=O)N)Br)Br
• Canonical SMILES: O=Cc1cc(Br)cc(c1N)Br
• InChI: InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2
• InChIKey: RCPAZWISSAVDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dibromobenzaldehyde
• IUPAC Traditional name: 2-amino-3,5-dibromobenzaldehyde
• Synonyms: 2-Amino-3,5-dibromobenzaldehyde; 2-Amino-3,5-dibromobenzaldehyde; 3,5-Dibromo-2-aminobenzaldehyde; 2-Amino-3,5-dibromo-benzaldehyde; 2-氨基-3,5-二溴苯甲醛

Database IDs

• CAS Number: 50910-55-9
• EC Number: 256-841-0
• MDL Number: MFCD00671100
• PubChem SID: 162242424; 24870070
• PubChem CID: 688305

CALCULATED PROPERTIES

• Acid pKa: 18.069565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.044312
• LogD (pH = 7.4): 3.0443273
• Log P: 3.0443275
• Molar Refractivity: 52.588 cm^3
• Polarizability: 19.338184 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 130-135 °C(lit.); 132-134°C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NC6H2(Br)2CHO

DETAILS

Sigma Aldrich - 463469

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - A604610

Reagent used in the preparation of Ambroxol and Bromhexine (B678600) metabolites.

REFERENCES

• Fadeyi, O., et al.: Bioorg. Med. Chem. Lett., 18, 4172 (2008)
• Liu, J., et al.: J. Pharm. Biomed. Anal., 51, 1134 (2008)