1-chloro-4-[(1R)-2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene

• ChemBase ID: 72793
• Molecular Formular: C14H10Cl4
• Molecular Mass: 320.0412
• Monoisotopic Mass: 317.95366104
• SMILES: c1c(ccc(c1)[C@H](c1ccccc1Cl)C(Cl)Cl)Cl
• Canonical SMILES: ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H/t13-/m1/s1
• InChIKey: JWBOIMRXGHLCPP-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(1R)-2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene
• IUPAC Traditional name: 1-chloro-4-[(1R)-2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene
• Synonyms: Lysodren; Mitotan; Mitotane

Database IDs

• CAS Number: 53-19-0
• PubChem SID: 162037714
• PubChem CID: 6713041

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.110365
• LogD (pH = 7.4): 6.110365
• Log P: 6.110365
• Molar Refractivity: 79.9654 cm^3
• Polarizability: 30.937008 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S1732

Research Area: Cancer
Biological Activity:
Mitotane(Lysodren), is an antineoplastic medication used in the treatment of adrenocortical carcinoma. It is an isomer of DDD and is a derivative of DDT. Its main use is in those patients who have persistent disease despite surgical resection, those who are not surgical candidates, or those who have metastatic disease. [1]

REFERENCES

• http://en.wikipedia.org/wiki/Mitotane