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

• ChemBase ID: 135271
• Molecular Formular: C26H29NO
• Molecular Mass: 374.49327857
• Monoisotopic Mass: 374.22865912
• SMILES: CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCC[15N]([13CH3])[13CH3])/c1ccccc1
• Canonical SMILES: CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCC[15N]([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+1,27+1
• InChIKey: NKANXQFJJICGDU-XURRHYGFSA-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: Tamoxifen-(N,N-dimethyl-13C2)-15N; cis-Tamoxifen-15N,N,N-dimethyl-13C2 solution; cis-Tamoxifen-13C2,15N solution; Tamoxifen-15N,N,N-dimethyl-13C2 solution; Tamoxifen-13C2,15N solution; cis-Tamoxifen-15N-(N,N-dimethyl-13C2); 他莫西芬-15N-(N,N-二甲基-13C2); 顺式-他莫西芬-15N,N,N-二甲基-13C2 溶液; 顺式-他莫西芬-13C2,15N 溶液; 他莫西芬-15N,N,N-二甲基-13C2 溶液; 他莫西芬-13C2,15N 溶液; 顺式-他莫西芬-15N-(N,N-二甲基-13C2)

Database IDs

• EC Number: 200-659-6
• MDL Number: MFCD16657113
• PubChem SID: 162229546
• PubChem CID: 71309191

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

• Flash Point: 48.2 °F; 9 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230; 1992
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 45-60-61-23/24/25-39/23/24/25-64
• Safety Statements: 53-36/37-45; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370; H301-H311-H331-H350-H360-H362-H370
• GHS Precautionary statements: P201-P260-P263-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 1992 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: 99% (CP)
• Concentration: 1 mg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C; 99 atom % 15N
• Mol. Weight: mol wt 374.49 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C24H2915NO

DETAILS

Sigma Aldrich - 608645

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.