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

• ChemBase ID: 130738
• Molecular Formular: C32H36ClNO8
• Molecular Mass: 598.08314
• Monoisotopic Mass: 597.2129448
• SMILES: CCN(CC)CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Cl)/c1ccccc1.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• 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-BTKVJIOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: citro; clomifene
• Synonyms: Clomiphene citrate salt; 2-[4-(2-Chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine 2-Hydroxy-1,2,3-propanetricarboxylate; Clomid; Clomphid; Dyneric; Fertivet; Pergotime; Serophene; NSC 35770; Clomiphene Citrate(cis-trans mixture); 枸橼酸氯米芬; 克罗米酚 柠檬酸盐

Database IDs

• CAS Number: 50-41-9
• EC Number: 200-035-3
• MDL Number: MFCD00058322
• PubChem SID: 162225016; 24892851
• PubChem CID: 6420009

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

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 119-121°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: YE0875000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 60-63
• Safety Statements: 53-36/37-45
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - C6272

Other Notes
顺反异构体混合物

Toronto Research Chemicals - C587025

Synthetic estrogen agonist-antagonist. Gonad-stimulating principle.

REFERENCES

• Palopoli, F.P., J. Med. Chem., 10, 84 (1967)
• Ernst., et al.: J. Pharm. Sci., 65, 148 (1967)
• Baustian, C.L., et al.: Pharm. Biomed. Anal., 4, 237 (1967)