2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-amine trihydrochloride

• ChemBase ID: 37142
• Molecular Formular: C10H20Cl3N5
• Molecular Mass: 316.6583
• Monoisotopic Mass: 315.07842871
• SMILES: c1(N2CCN(CC2)CCN)ncccn1.Cl.Cl.Cl
• Canonical SMILES: NCCN1CCN(CC1)c1ncccn1.Cl.Cl.Cl
• InChI: InChI=1S/C10H17N5.3ClH/c11-2-5-14-6-8-15(9-7-14)10-12-3-1-4-13-10;;;/h1,3-4H,2,5-9,11H2;3*1H
• InChIKey: HPARFPPMVKCZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-amine trihydrochloride
• IUPAC Traditional name: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanamine trihydrochloride
• Synonyms: 2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethanamine trihydrochloride; [2-(4-Pyrimidin-2-ylpiperazin-1-yl)ethyl]amine trihydrochloride

Database IDs

• MDL Number: MFCD18071186
• PubChem SID: 161000449
• PubChem CID: 53398781

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.242428
• LogD (pH = 7.4): -2.0574467
• Log P: -0.11329889
• Molar Refractivity: 61.0968 cm^3
• Polarizability: 23.050251 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H20Cl3N5

DETAILS

Sigma Aldrich - CBR00603

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.