8-(4-methoxyphenyl)-9H-purine-2,6-diamine

• ChemBase ID: 259529
• Molecular Formular: C12H12N6O
• Molecular Mass: 256.26328
• Monoisotopic Mass: 256.10725903
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)nc(nc2N)N
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)nc(nc2N)N
• InChI: InChI=1S/C12H12N6O/c1-19-7-4-2-6(3-5-7)10-15-8-9(13)16-12(14)18-11(8)17-10/h2-5H,1H3,(H5,13,14,15,16,17,18)
• InChIKey: RBWKJMYPLVJYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methoxyphenyl)-9H-purine-2,6-diamine
• IUPAC Traditional name: 8-(4-methoxyphenyl)-9H-purine-2,6-diamine
• Synonyms: 8-(4-methoxyphenyl)-9H-purine-2,6-diamine

Database IDs

• MDL Number: MFCD07685820
• PubChem SID: 164315439
• PubChem CID: 15942163

CALCULATED PROPERTIES

• Acid pKa: 9.254553
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1135813
• LogD (pH = 7.4): 1.1705626
• Log P: 1.1859463
• Molar Refractivity: 82.8105 cm^3
• Polarizability: 27.249895 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%