2-chloro-7-methyl-6,7-dihydro-1H-purin-6-one

• ChemBase ID: 119329
• Molecular Formular: C6H5ClN4O
• Molecular Mass: 184.5831
• Monoisotopic Mass: 184.01518848
• SMILES: c12c(c(=O)[nH]c(n1)Cl)n(cn2)C
• Canonical SMILES: Clc1nc2ncn(c2c(=O)[nH]1)C
• 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-6,7-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-chloro-7-methyl-1H-purin-6-one
• Synonyms: 2-chloro-7-methyl-1H-purin-6(7H)-one

Database IDs

• PubChem SID: 162108056
• PubChem CID: 222243

CALCULATED PROPERTIES

• Acid pKa: 7.615186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39689323
• LogD (pH = 7.4): 0.2223751
• Log P: 0.39983192
• Molar Refractivity: 46.1454 cm^3
• Polarizability: 15.616642 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true