(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 104667
• Molecular Formular: C32H37NO8
• Molecular Mass: 563.63808
• Monoisotopic Mass: 563.25191715
• SMILES: CC/C(=C(/c1ccccc1)\c1ccc(OCCN(C)C)cc1)/c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1
• InChI: InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: FQZYTYWMLGAPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid; 2-hydroxypropane-1,2,3-tricarboxylic acid; {2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine
• IUPAC Traditional name: citro; trans-tamoxifen; citro; {2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine
• Synonyms: (2-{4-[1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid; [Z]-1-[p-Dimethylaminoethoxyphenyl]-1,2-diphenyl-1-butene; TAMOXIFEN CITRATE SALT

Database IDs

• CAS Number: 54965-24-1
• EC Number: 259-415-2
• MDL Number: MFCD00058321
• PubChem SID: 162091802
• PubChem CID: 3033630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2851102
• LogD (pH = 7.4): 4.971639
• Log P: 6.351222
• Molar Refractivity: 128.4308 cm^3
• Polarizability: 46.4946 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light
• RTECS: KH2387000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:45
• Safety Statements: S:28-45-53-36/37/39

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02156739

Citrate Salt Protein Kinase C inhibitor