N-propyl-9H-purin-6-amine

• ChemBase ID: 113246
• Molecular Formular: C8H11N5
• Molecular Mass: 177.20644
• Monoisotopic Mass: 177.10144538
• SMILES: c12c([nH]cn1)ncnc2NCCC
• Canonical SMILES: CCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C8H11N5/c1-2-3-9-7-6-8(11-4-10-6)13-5-12-7/h4-5H,2-3H2,1H3,(H2,9,10,11,12,13)
• InChIKey: CIAUYDNALIJKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-9H-purin-6-amine
• IUPAC Traditional name: adenine,N6-propyl
• Synonyms: {N}-propyl-9{H}-purin-6-amine

Database IDs

• MDL Number: MFCD04457471
• PubChem SID: 162098381
• PubChem CID: 2155040

CALCULATED PROPERTIES

• Acid pKa: 9.871793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5083186
• LogD (pH = 7.4): 0.6443862
• Log P: 0.6500217
• Molar Refractivity: 51.3653 cm^3
• Polarizability: 18.865057 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.52006

Product Information

• Purity: 95+%