{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}bis(13C)methylamine

• ChemBase ID: 135122
• Molecular Formular: C26H29NO
• Molecular Mass: 373.49986968
• Monoisotopic Mass: 373.23162423
• SMILES: CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN([13CH3])[13CH3])/c1ccccc1
• Canonical SMILES: CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN([13CH3])[13CH3])/c1ccccc1
• InChI: InChI=1S/C26H29NO/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/h5-18H,4,19-20H2,1-3H3/i2+1,3+1
• InChIKey: NKANXQFJJICGDU-SUEIGJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}bis(^1^3C)methylamine
• IUPAC Traditional name: {2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}bis(^1^3C)methylamine
• Synonyms: trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-13C2-ethylamine; Tamoxifen-(N,N-dimethyl-13C2); 反式-2-[4-(1,2-二苯基-1-丁烯)苯氧基]-N,N-二甲基-13C2-乙胺; 他莫西芬（N,N-二甲基-13C2）

Database IDs

• MDL Number: MFCD09842633
• PubChem SID: 162229397
• PubChem CID: 71309100

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: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 373.51 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C24H29NO

DETAILS

Sigma Aldrich - 605913

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.