2-hydroxypropane-1,2,3-tricarboxylic acid; {2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine

• ChemBase ID: 51112
• Molecular Formular: C32H36ClNO8
• Molecular Mass: 598.08314
• Monoisotopic Mass: 597.2129448
• SMILES: C(CC(=O)O)(CC(=O)O)(C(=O)O)O.C(=C(\c1ccccc1)/Cl)(/c1ccc(cc1)OCCN(CC)CC)\c1ccccc1
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN(CCOc1ccc(cc1)/C(=C(/c1ccccc1)\Cl)/c1ccccc1)CC
• InChI: InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-
• InChIKey: PYTMYKVIJXPNBD-OQKDUQJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid; {2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine; (2-{4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: citro; clomifene; citro; clomifenum; citro; clomiphene
• Synonyms: Clomid; Serophene; Milophene; Clomifene citrate; Chloramiphene; Chloramiphene Citrate; 2-Chloro-1-(p-(beta-Diethylaminoethoxy)phenyl)-1,2-Diphenylethylene; 2-(p-(2-Chloro-1,2-Diphenyl Vinyl)phenoxy)triethylamine Citrate (1:1); CLOMIPHENE CITRATE SALT; {2-[4-(2-Chloro-1,2-diphenylvinyl)phenoxy]ethyl}di ethylamine 2-hydroxy-1,2,3-propanetricarboxylate (

Database IDs

• CAS Number: 50-41-9
• EC Number: 200-035-3
• MDL Number: MFCD00082252
• PubChem SID: 162055875
• PubChem CID: 3033832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1481478
• LogD (pH = 7.4): 4.573795
• Log P: 6.474938
• Molar Refractivity: 133.7612 cm^3
• Polarizability: 48.233112 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116.5°C

Safety Information

• Storage Condition: -20°C; 2-8°C
• Storage Warning: IRRITANT
• RTECS: YE0875000
• TSCA Listed: false

Pharmacology Properties

• Target: Estrogen receptor

Product Information

• Salt Data: citrate

DETAILS

MP Biomedicals - 02190174

Citrate Salt
Crystalline
Mixture of cis - and trans- isomers.

Selleck Chemicals - S2561

Biological Activity:
Clomifene citrate (Serophene) is a selective estrogen receptor modulator. Clomifene citrate (Serophene) increases production of gonadotropins by inhibiting negative feedback on the hypothalamus. Clomifene citrate (Serophene) is used mainly for ovarian stimulation in female infertility due to anovulation (e.g., infertility in polycystic ovary syndrome). Therapeutically, clomifene citrate (Serophene) is given early in the menstrual cycle. Clomifene citrate (Serophene) is typically prescribed beginning on day 1, 3 or 5 and continuing for 5 days. By that time, FSH level is rising steadily, causing development of a few follicles. Follicles in turn produce the estrogen, which circulates in serum. Clomifene acts by inhibiting the action of estrogen on the pituitary. [1]

REFERENCES

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