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| CAS No.: | 112093-28-4 |
|---|---|
| Name: | Endoxifen |
| Molecular Structure: | |
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| Formula: | C25H27NO2 |
| Molecular Weight: | 373.49 |
| Synonyms: | 4-Hydroxy-N-desmethyltamoxifen;Endoxifen;Phenol,4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]- (9CI);Phenol,4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (Z)-; |
| Density: | 1.099 g/cm3 |
| Melting Point: | 127-129°C |
| Boiling Point: | 519.327 °C at 760 mmHg |
| Flash Point: | 267.88 °C |
| PSA: | 41.49000 |
| LogP: | 5.75040 |
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Specification
This chemical is called Phenol,4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-, and it's also named as 4-Hydroxy-N-desmethyltamoxifen. With the molecular formula of C25H27NO2, its molecular weight is 373.49. The CAS registry number of this chemical is 112093-28-4. Additionally, its product categories are Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals.
Other characteristics of the Phenol,4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]- can be summarised as followings: (1)ACD/LogP: 4.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 86; (6)ACD/BCF (pH 7.4): 1009; (7)ACD/KOC (pH 5.5): 116; (8)ACD/KOC (pH 7.4): 1359; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 41.49 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 116.015 cm3; (15)Molar Volume: 339.723 cm3; (16)Polarizability: 45.992×10-24cm3; (17)Surface Tension: 44.141 dyne/cm; (18)Density: 1.099 g/cm3; (19)Flash Point: 267.88 °C; (20)Enthalpy of Vaporization: 82.192 kJ/mol; (21)Boiling Point: 519.327 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CC)CCNC
2.InChI: InChI=1/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
3.InChIKey: MHJBZVSGOZTKRH-IZHYLOQSBK