2-chloro-7-methyl-7H-purin-6-ol

• ChemBase ID: 294604
• Molecular Formular: C6H5ClN4O
• Molecular Mass: 184.5831
• Monoisotopic Mass: 184.01518848
• SMILES: Oc1c2n(C)cnc2nc(Cl)n1
• Canonical SMILES: Clc1nc(O)c2c(n1)ncn2C
• InChI: InChI=1S/C6H5ClN4O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H,9,10,12)
• InChIKey: HTRDGUDBXFNIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methyl-7H-purin-6-ol
• IUPAC Traditional name: 2-chloro-7-methylpurin-6-ol
• Synonyms: 2-Chloro-7-methyl-7H-purin-6-ol

Database IDs

• CAS Number: 16017-76-8
• MDL Number: MFCD00047225
• PubChem SID: 180680135
• PubChem CID: 222243

CALCULATED PROPERTIES

• Acid pKa: 11.58696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0840814
• LogD (pH = 7.4): 1.0840884
• Log P: 1.0841168
• Molar Refractivity: 45.8953 cm^3
• Polarizability: 16.674105 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%