N-phenyl-7H-purin-6-amine

• ChemBase ID: 112708
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: [nH]1cnc2c1c(Nc1ccccc1)ncn2
• Canonical SMILES: c1ccc(cc1)Nc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C11H9N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h1-7H,(H2,12,13,14,15,16)
• InChIKey: WCZNSRQVTJYMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-7H-purin-6-amine; N-phenyl-9H-purin-6-amine
• IUPAC Traditional name: N-phenyl-7H-purin-6-amine; adenine,N6-phenyl
• Synonyms: 6-ANILINOPURINE; N-Phenyl-9H-purin-6-amine; N-Phenyladenine; N6-Phenylaminopurine; 6-Anilinopurine; 6-Phenylaminopurine; Phenyl(9H-purin-6-yl)amine

Database IDs

• CAS Number: 1210-66-8
• PubChem SID: 162106771
• PubChem CID: 71029

CALCULATED PROPERTIES

• Acid pKa: 9.814248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7151875
• LogD (pH = 7.4): 1.7356982
• Log P: 1.737839
• Molar Refractivity: 60.3851 cm^3
• Polarizability: 22.93094 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; DMSO
• Melting Point: 278°C

DETAILS

MP Biomedicals - 05225455

MP Biomedicals Rare Chemical collection