{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}(methyl)amine hydrochloride

• ChemBase ID: 154348
• Molecular Formular: C25H28ClNO
• Molecular Mass: 393.94892
• Monoisotopic Mass: 393.1859422
• SMILES: CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCNC)/c1ccccc1.Cl
• Canonical SMILES: CNCCOc1ccc(cc1)/C(=C(/c1ccccc1)\CC)/c1ccccc1.Cl
• InChI: InChI=1S/C25H27NO.ClH/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2;/h4-17,26H,3,18-19H2,1-2H3;1H
• InChIKey: GMLHJWZEYLTNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}(methyl)amine hydrochloride
• Synonyms: (Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N-methylethylamine; ICI 55,548; N-Desmethyltamoxifen HCl

Database IDs

• CAS Number: 15917-65-4
• MDL Number: MFCD03423594
• PubChem SID: 162248487
• PubChem CID: 71311845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.794518
• LogD (pH = 7.4): 3.8856902
• Log P: 5.968174
• Molar Refractivity: 123.1361 cm^3
• Polarizability: 44.64758 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-46-60-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H350-H360-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C25H27NO·HCl

DETAILS

Sigma Aldrich - D9069

Biochem/physiol Actions
N-Desmethyltamoxifen HCl is the primary metabolite of tamoxifen. N-Desmethyltamoxifen HCl is an estrogen response modifer and protein kinase C inhibitor.