6-chloro-2-methyl-9H-purine

• ChemBase ID: 815992
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c1nc2c(nc(nc2[nH]1)C)Cl
• Canonical SMILES: Cc1nc(Cl)c2c(n1)[nH]cn2
• InChI: InChI=1S/C6H5ClN4/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H,8,9,10,11)
• InChIKey: KKTMNZXPLHVDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-9H-purine
• IUPAC Traditional name: 6-chloro-2-methyl-9H-purine
• Synonyms: 6-CHLORO-2-METHYL-9H-PURINE

CALCULATED PROPERTIES

• Acid pKa: 9.561047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0627944
• LogD (pH = 7.4): 1.060123
• Log P: 1.0628321
• Molar Refractivity: 42.0759 cm^3
• Polarizability: 15.970887 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%