2-(piperazin-1-yl)pyrimidine hydrochloride

• ChemBase ID: 122054
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: c1(N2CCNCC2)ncccn1.Cl
• Canonical SMILES: N1CCN(CC1)c1ncccn1.Cl
• InChI: InChI=1S/C8H12N4.ClH/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;/h1-3,9H,4-7H2;1H
• InChIKey: NWJLHLTVRVTJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyrimidine hydrochloride
• IUPAC Traditional name: pyrimidinylpiperazine hydrochloride
• Synonyms: 2-(piperazin-1-yl)pyrimidine hydrochloride

Database IDs

• PubChem SID: 162216407
• PubChem CID: 2818457

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.614039
• LogD (pH = 7.4): -1.0065413
• Log P: 0.30063698
• Molar Refractivity: 47.8523 cm^3
• Polarizability: 17.841358 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl