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

• ChemBase ID: 294610
• Molecular Formular: C5H3ClN4O
• Molecular Mass: 170.55652
• Monoisotopic Mass: 169.99953842
• SMILES: ClC1NC(=O)C2=NC=NC2=N1
• Canonical SMILES: ClC1NC(=O)C2=NC=NC2=N1
• InChI: InChI=1S/C5H3ClN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1,5H,(H,10,11)
• InChIKey: NAWXNMJLDBQYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,6-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-chloro-1,2-dihydropurin-6-one
• Synonyms: 2-Chloro-1H-purin-6(7H)-one

Database IDs

• CAS Number: 13368-14-4
• MDL Number: MFCD00127838
• PubChem SID: 180680141
• PubChem CID: 73994957

CALCULATED PROPERTIES

• Acid pKa: 7.79958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06284341
• LogD (pH = 7.4): -0.1872779
• Log P: -0.060918514
• Molar Refractivity: 37.5588 cm^3
• Polarizability: 13.933357 Å^3
• Polar Surface Area: 66.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%