({4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl}methyl)[2-(3,4-dimethoxyphenyl)ethyl]amine hydrochloride

• ChemBase ID: 155033
• Molecular Formular: C24H28Cl2N2O4
• Molecular Mass: 479.39612
• Monoisotopic Mass: 478.14261275
• SMILES: COc1ccc(cc1OC)CCNCc1ccc(c(c1)OC)OCc1ccc(nc1)Cl.Cl
• Canonical SMILES: COc1cc(CNCCc2ccc(c(c2)OC)OC)ccc1OCc1ccc(nc1)Cl.Cl
• InChI: InChI=1S/C24H27ClN2O4.ClH/c1-28-20-7-4-17(12-22(20)29-2)10-11-26-14-18-5-8-21(23(13-18)30-3)31-16-19-6-9-24(25)27-15-19;/h4-9,12-13,15,26H,10-11,14,16H2,1-3H3;1H
• InChIKey: QBGSVDJLQQXEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl}methyl)[2-(3,4-dimethoxyphenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: ({4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl}methyl)[2-(3,4-dimethoxyphenyl)ethyl]amine hydrochloride
• Synonyms: N-(4-((6-Chloro-3-pyridinyl)methoxy)-3-methoxybenzyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)amine; N-[[4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethoxy-benzeneethanamine hydrochloride; SBE 13 hydrochloride

Database IDs

• CAS Number: 1052532-15-6
• MDL Number: MFCD20036266
• PubChem SID: 162249171
• PubChem CID: 11948807

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0605367
• LogD (pH = 7.4): 2.0884566
• Log P: 4.2450666
• Molar Refractivity: 122.8482 cm^3
• Polarizability: 47.584972 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥17 mg/mL
• Apperance: white to tan powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H27ClN2O4·HCl

DETAILS

Sigma Aldrich - SML0012

Biochem/physiol Actions
SBE13 is a cell-permeable highly potent polo-like kinase (Plk1) inhibitor that targets the inactive conformation of the kinase. SBE13 does not effect the activity of Plk2, Plk3, Aurora A kinases.