3-chloro-2-iodoaniline

• ChemBase ID: 164351
• Molecular Formular: C6H5ClIN
• Molecular Mass: 253.46807
• Monoisotopic Mass: 252.91552485
• SMILES: c1(cccc(c1I)N)Cl
• Canonical SMILES: Ic1c(N)cccc1Cl
• InChI: InChI=1S/C6H5ClIN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
• InChIKey: NNVUXUJYVIVRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-iodoaniline
• IUPAC Traditional name: 3-chloro-2-iodoaniline
• Synonyms: 3-Chloro-2-iodobenzenamine; 2-Iodo-3-chloroaniline; 3-Chloro-2-iodoaniline

Database IDs

• CAS Number: 70237-25-1
• MDL Number: MFCD06738966
• PubChem SID: 162258486
• PubChem CID: 21328946

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.676925
• LogD (pH = 7.4): 2.6773043
• Log P: 2.677309
• Molar Refractivity: 48.9257 cm^3
• Polarizability: 18.632977 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - C367180

3-Chloro-2-iodoaniline is used in the preparation of indolyl benzoic acid derivatives as NURR-1 activators for the treatment of Parkinson's disease.

REFERENCES

• John, C., et al.: J. Med. Chem., 35, 4854 (1992)
• Dubois, C., et al.: ChemMedChem, 1, 955 (1992)