6-(pyrrolidin-1-yl)-9H-purine

• ChemBase ID: 267565
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: c12c(N3CCCC3)ncnc1[nH]cn2
• Canonical SMILES: C1CCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C9H11N5/c1-2-4-14(3-1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)
• InChIKey: IQSRNEOAVVBNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)-9H-purine
• IUPAC Traditional name: adenine,6-N,N-tetramethylene
• Synonyms: 6-(pyrrolidin-1-yl)-9H-purine

Database IDs

• MDL Number: MFCD02172429
• PubChem SID: 164323475
• PubChem CID: 756690

CALCULATED PROPERTIES

• Acid pKa: 9.840525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6996451
• LogD (pH = 7.4): 0.8069209
• Log P: 0.8117545
• Molar Refractivity: 53.8685 cm^3
• Polarizability: 19.979574 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 - 304°C
• Hydrophobicity(logP): 0.852

Product Information

• Purity: 95%