6-chloro-8-methyl-9H-purine

• ChemBase ID: 294909
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: Cc1nc2c([nH]1)ncnc2Cl
• Canonical SMILES: Cc1nc2c([nH]1)ncnc2Cl
• InChI: InChI=1S/C6H5ClN4/c1-3-10-4-5(7)8-2-9-6(4)11-3/h2H,1H3,(H,8,9,10,11)
• InChIKey: MZYQXIIORWCBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-methyl-9H-purine
• IUPAC Traditional name: 6-chloro-8-methyl-9H-purine
• Synonyms: 6-Chloro-8-methyl-9H-purine

Database IDs

• CAS Number: 92001-52-0
• MDL Number: MFCD00234163
• PubChem SID: 180680440
• PubChem CID: 5408998

CALCULATED PROPERTIES

• Acid pKa: 10.152464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.650529
• LogD (pH = 7.4): 0.6500651
• Log P: 0.6507423
• Molar Refractivity: 41.8922 cm^3
• Polarizability: 15.970335 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%