9-benzyl-2,6-dichloro-9H-purine

• ChemBase ID: 291989
• Molecular Formular: C12H8Cl2N4
• Molecular Mass: 279.12472
• Monoisotopic Mass: 278.01260164
• SMILES: Clc1nc2c(ncn2Cc2ccccc2)c(Cl)n1
• Canonical SMILES: Clc1nc(Cl)c2c(n1)n(cn2)Cc1ccccc1
• InChI: InChI=1S/C12H8Cl2N4/c13-10-9-11(17-12(14)16-10)18(7-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: CUYCHULDTCBWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-2,6-dichloro-9H-purine
• IUPAC Traditional name: 9-benzyl-2,6-dichloropurine
• Synonyms: 9-Benzyl-2,6-dichloro-9H-purine

Database IDs

• CAS Number: 79064-26-9
• MDL Number: MFCD11047303
• PubChem SID: 180677520
• PubChem CID: 236641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3843763
• LogD (pH = 7.4): 3.384377
• Log P: 3.384377
• Molar Refractivity: 72.4594 cm^3
• Polarizability: 27.543764 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%