2-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}ethan-1-amine hydrochloride

• ChemBase ID: 55436
• Molecular Formular: C10H18ClN5O2S
• Molecular Mass: 307.80022
• Monoisotopic Mass: 307.08697352
• SMILES: S(=O)(=O)(N1CCN(c2ncccn2)CC1)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)N1CCN(CC1)c1ncccn1.Cl
• InChI: InChI=1S/C10H17N5O2S.ClH/c11-2-9-18(16,17)15-7-5-14(6-8-15)10-12-3-1-4-13-10;/h1,3-4H,2,5-9,11H2;1H
• InChIKey: NNBAXXNQQTUHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(pyrimidin-2-yl)piperazin-1-ylsulfonyl]ethanamine hydrochloride
• Synonyms: {2-[(4-Pyrimidin-2-ylpiperazin-1-yl)sulfonyl]-ethyl}amine hydrochloride; 2-((4-(pyrimidin-2-yl)piperazin-1-yl)sulfonyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD16620369
• PubChem SID: 162060199
• PubChem CID: 51052000

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9301665
• LogD (pH = 7.4): -2.3215292
• Log P: -1.2391765
• Molar Refractivity: 69.0928 cm^3
• Polarizability: 26.904728 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl