N-hexyl-7H-purin-6-amine

• ChemBase ID: 104835
• Molecular Formular: C11H17N5
• Molecular Mass: 219.28618
• Monoisotopic Mass: 219.14839557
• SMILES: CCCCCCNc1ncnc2c1nc[nH]2
• Canonical SMILES: CCCCCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H17N5/c1-2-3-4-5-6-12-10-9-11(14-7-13-9)16-8-15-10/h7-8H,2-6H2,1H3,(H2,12,13,14,15,16)
• InChIKey: SSVCRPKUKBLUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-7H-purin-6-amine; N-hexyl-9H-purin-6-amine
• IUPAC Traditional name: N-hexyl-7H-purin-6-amine; adenine,N6-hexyl
• Synonyms: N^6-Hexyladenine; 6-n-HEXYLAMINOPURINE

Database IDs

• CAS Number: 14333-96-1
• PubChem SID: 162091790
• PubChem CID: 1870

CALCULATED PROPERTIES

• Acid pKa: 10.227326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7664449
• LogD (pH = 7.4): 1.9379748
• Log P: 1.9412702
• Molar Refractivity: 66.7885 cm^3
• Polarizability: 24.389788 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02157371

Crystalline

MP Biomedicals - 05203553

MP Biomedicals Rare Chemical collection