Tamoxifen

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 1 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 66 ,1996,p. 253.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 66 ,1996,p. 253.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) (Benefits outweigh risk for breast cancer patients. 22 Feb, 1997). EPA Genetic Toxicology Program.

The Novadex is an organic compound with the formula C₂₆H₂₉NO. The IUPAC name of this chemical is 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine. With the CAS registry number 10540-29-1, it is also named as 1-p-b-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene. The product's categories are Active Pharmaceutical Ingredients; Protein Kinase Inhibitors and Activators; Intermediates & Fine Chemicals; Pharmaceuticals; Isotope Labeled Compounds. Besides, it is a white crystalline solid, which should be stored in a closed cool and dry place at temperature of 2 - 8 °C. It acts as an anti-estrogen (inhibiting agent) in the mammary tissue, but as an estrogen (stimulating agent) in cholesterol metabolism. Also, it is a nonsteroidal estrogen antagonist of interest in the treatment of some forms of breast cancer and it is a Protein Kinase C inhibitor, and induces apoptosis in human malignant glioma cell lines.

Physical properties about Novadex are: (1)ACD/LogP: 7.88; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.04; (4)ACD/LogD (pH 7.4): 6.58; (5)ACD/BCF (pH 5.5): 827.41; (6)ACD/BCF (pH 7.4): 28455.67; (7)ACD/KOC (pH 5.5): 664.18; (8)ACD/KOC (pH 7.4): 22842.23; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 12.47 Å²; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 118.89 cm³; (14)Molar Volume: 356.2 cm³; (15)Polarizability: 47.13×10^-24cm³; (16)Surface Tension: 40.4 dyne/cm; (17)Density: 1.042 g/cm³; (18)Flash Point: 140 °C; (19)Enthalpy of Vaporization: 74.72 kJ/mol; (20)Boiling Point: 482.3 °C at 760 mmHg; (21)Vapour Pressure: 1.85E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by (E,Z)-2-(4-bromophenyl)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenyl-1-butene hydrochloride. This reaction will need reagent H₂, catalyst 5 percent Pd on C and solvent dimethylformamide. The reaction time is 60 min. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
It may cause cancer and may impair fertility. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. It may cause harm to the unborn child and breast-fed babies. When you are using it, wear suitable protective clothing. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc(cc1)/C(c2ccccc2)=C(\c3ccccc3)CC)CCN(C)C
(2)InChI: InChI=1/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
(3)InChIKey: NKANXQFJJICGDU-QPLCGJKRBF
(4)Std. InChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
(5)Std. InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N

The toxicity data is as follows: