6-(piperazin-1-yl)-9H-purin-2-amine hydrochloride

• ChemBase ID: 119775
• Molecular Formular: C9H14ClN7
• Molecular Mass: 255.70736
• Monoisotopic Mass: 255.09992116
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCNCC1.Cl
• Canonical SMILES: Nc1nc(N2CCNCC2)c2c(n1)[nH]cn2.Cl
• InChI: InChI=1S/C9H13N7.ClH/c10-9-14-7-6(12-5-13-7)8(15-9)16-3-1-11-2-4-16;/h5,11H,1-4H2,(H3,10,12,13,14,15);1H
• InChIKey: OLKCCPPUHBEDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazin-1-yl)-9H-purin-2-amine hydrochloride
• IUPAC Traditional name: 6-(piperazin-1-yl)-9H-purin-2-amine hydrochloride
• Synonyms: 6-(piperazin-1-yl)-9H-purin-2-amine hydrochloride

Database IDs

• PubChem SID: 162108171
• PubChem CID: 16417414

CALCULATED PROPERTIES

• Acid pKa: 9.751076
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.231641
• LogD (pH = 7.4): -1.6199573
• Log P: -0.5358142
• Molar Refractivity: 61.7293 cm^3
• Polarizability: 22.652754 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl