6-(piperazin-1-yl)-9H-purine hydrochloride

• ChemBase ID: 119774
• Molecular Formular: C9H13ClN6
• Molecular Mass: 240.69272
• Monoisotopic Mass: 240.08902213
• SMILES: c12c(N3CCNCC3)ncnc1[nH]cn2.Cl
• Canonical SMILES: N1CCN(CC1)c1ncnc2c1nc[nH]2.Cl
• InChI: InChI=1S/C9H12N6.ClH/c1-3-15(4-2-10-1)9-7-8(12-5-11-7)13-6-14-9;/h5-6,10H,1-4H2,(H,11,12,13,14);1H
• InChIKey: JDVBVKYUAFYVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazin-1-yl)-9H-purine hydrochloride
• IUPAC Traditional name: 6-(piperazin-1-yl)-9H-purine hydrochloride
• Synonyms: 6-(piperazin-1-yl)-9H-purine hydrochloride

Database IDs

• PubChem SID: 162108131
• PubChem CID: 51051796

CALCULATED PROPERTIES

• Acid pKa: 9.87059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0585206
• LogD (pH = 7.4): -1.459721
• Log P: -0.36428666
• Molar Refractivity: 57.0829 cm^3
• Polarizability: 21.508356 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl