2-chloro-6-(piperazin-1-yl)-9H-purine

• ChemBase ID: 115320
• Molecular Formular: C9H11ClN6
• Molecular Mass: 238.67684
• Monoisotopic Mass: 238.07337206
• SMILES: c1(c2c(nc(n1)Cl)[nH]cn2)N1CCNCC1
• Canonical SMILES: Clc1nc(N2CCNCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C9H11ClN6/c10-9-14-7-6(12-5-13-7)8(15-9)16-3-1-11-2-4-16/h5,11H,1-4H2,(H,12,13,14,15)
• InChIKey: QDGMEOBEERPDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(piperazin-1-yl)-9H-purine
• IUPAC Traditional name: 2-chloro-6-(piperazin-1-yl)-9H-purine
• Synonyms: 2-chloro-6-piperazin-1-yl-9H-purine dihydrochloride; 2-chloro-6-piperazin-1-yl-9H-purine

Database IDs

• MDL Number: MFCD11986466
• PubChem SID: 162101393
• PubChem CID: 33676910

CALCULATED PROPERTIES

• Acid pKa: 9.64141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.143026
• LogD (pH = 7.4): -0.54368573
• Log P: 0.51026285
• Molar Refractivity: 62.5815 cm^3
• Polarizability: 23.540768 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.04906

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl