9-benzyl-2-chloro-9H-purin-6-amine

• ChemBase ID: 289315
• Molecular Formular: C12H10ClN5
• Molecular Mass: 259.6943
• Monoisotopic Mass: 259.06247303
• SMILES: Nc1c2ncn(Cc3ccccc3)c2nc(Cl)n1
• Canonical SMILES: Clc1nc(N)c2c(n1)n(cn2)Cc1ccccc1
• InChI: InChI=1S/C12H10ClN5/c13-12-16-10(14)9-11(17-12)18(7-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,16,17)
• InChIKey: HMCPIAFQZBMKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-2-chloro-9H-purin-6-amine
• IUPAC Traditional name: 9-benzyl-2-chloropurin-6-amine
• Synonyms: 9-Benzyl-2-chloro-9H-purin-6-amine

Database IDs

• CAS Number: 56046-25-4
• PubChem SID: 180674846
• PubChem CID: 276482

CALCULATED PROPERTIES

• Acid pKa: 18.128405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.325674
• LogD (pH = 7.4): 2.3256867
• Log P: 2.3256867
• Molar Refractivity: 71.6072 cm^3
• Polarizability: 26.696703 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%