4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol; 4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

• ChemBase ID: 132608
• Molecular Formular: C52H58N2O4
• Molecular Mass: 775.02792
• Monoisotopic Mass: 774.43965835
• SMILES: CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCCN(C)C)/c1ccccc1.CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
• Canonical SMILES: CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCCN(C)C)/c1ccccc1.CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
• InChI: InChI=1S/2C26H29NO2/c2*1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h2*5-17,28H,4,18-19H2,1-3H3/b26-25+;26-25-
• InChIKey: ZJLDABGSDWXVGE-BDSXMVAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol; 4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
• IUPAC Traditional name: 4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol; 4-hydroxytamoxifen
• Synonyms: 4-OHT; 4-Hydroxytamoxifen; (Z)-4-羟基三苯氧胺; (Z)-4-(1-[4-(二甲氨基乙氧基)苯基]-2-苯基-1-丁烯基)苯酚; 4-羟基他莫西芬

Database IDs

• CAS Number: 68392-35-8
• PubChem SID: 162226885; 24895736
• PubChem CID: 71308584

CALCULATED PROPERTIES

• Acid pKa: 9.451544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9840212
• LogD (pH = 7.4): 4.6672516
• Log P: 5.694083
• Molar Refractivity: 130.4117 cm^3
• Polarizability: 47.037178 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethanol: soluble20 mg/mL (with heating); methanol: soluble10 mg/mL
• Apperance: powder

Safety Information

• Storage Condition: desiccated; protect from light
• RTECS: SL1210000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-20/21/22
• Safety Statements: 22-23-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H361
• GHS Precautionary statements: P280
• 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

Pharmacology Properties

• Gene Information: human ... ESR1(2099), ESR2(2100), ESRRG(2104), IL6(3569)rat ... Ar(24208), Esr1(24890), Esr2(25149)

Product Information

• Purity: ≥98% (HPLC)
• Quality Level: PREMIUM

DETAILS

Sigma Aldrich - H6278

Biochem/physiol Actions
化疗药物他莫西芬的代谢物，表现出比原药更强效的雌激素激动剂/拮抗剂活性。还是脂质过氧化的活性膜内抑制剂。