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50-41-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:51112 http://www.chembase.cn/molecule-51112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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 (
CAS Number
50-41-9
EC Number
200-035-3
MDL Number
MFCD00082252
PubChem SID
162055875
PubChem CID
3033832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3033832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1481478  LogD (pH = 7.4) 4.573795 
Log P 6.474938  Molar Refractivity 133.7612 cm3
Polarizability 48.233112 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
116.5°C expand Show data source
Storage Condition
-20°C expand Show data source
2-8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
YE0875000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Target
Estrogen receptor expand Show data source
Salt Data
citrate expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Selleck Chemicals Selleck Chemicals
MP Biomedicals - 02190174 external link
Citrate Salt
Crystalline
Mixture of cis - and trans- isomers.
Selleck Chemicals - S2561 external link
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

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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