N-benzyl-5H-purin-6-amine

• ChemBase ID: 108278
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: C(NC1=NC=NC2=NC=NC12)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CNC1=NC=NC2=NC=NC12
• InChI: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8,10H,6H2,(H,13,14,15,16,17)
• InChIKey: OXMCIUSDDROQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5H-purin-6-amine
• IUPAC Traditional name: N-benzyl-5H-purin-6-amine
• Synonyms: N-BENZYLADENINE

Database IDs

• CAS Number: 1214-39-7
• PubChem SID: 162094371
• PubChem CID: 412666

CALCULATED PROPERTIES

• Acid pKa: 11.857425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07483277
• LogD (pH = 7.4): -0.06691076
• Log P: -0.066706724
• Molar Refractivity: 63.5943 cm^3
• Polarizability: 23.962145 Å^3
• Polar Surface Area: 61.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206764

MP Biomedicals Rare Chemical collection