6-chloro-8,9-dihydro-7H-purin-8-one

• ChemBase ID: 814565
• Molecular Formular: C5H3ClN4O
• Molecular Mass: 170.55652
• Monoisotopic Mass: 169.99953842
• SMILES: c1(=O)[nH]c2c(ncnc2[nH]1)Cl
• Canonical SMILES: O=c1[nH]c2c([nH]1)ncnc2Cl
• InChI: InChI=1S/C5H3ClN4O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H2,7,8,9,10,11)
• InChIKey: DCOLIWSXJIHGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8,9-dihydro-7H-purin-8-one
• IUPAC Traditional name: 6-chloro-7,9-dihydropurin-8-one
• Synonyms: 6-chloro-7H-purin-8(9H)-one

Database IDs

• CAS Number: 37527-48-3

CALCULATED PROPERTIES

• Acid pKa: 10.525079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64057356
• LogD (pH = 7.4): 0.6402691
• Log P: 0.6405784
• Molar Refractivity: 42.8387 cm^3
• Polarizability: 14.13065 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%