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

• ChemBase ID: 797684
• Molecular Formular: C5H3ClN4O
• Molecular Mass: 170.55652
• Monoisotopic Mass: 169.99953842
• SMILES: c1[nH]c2c(=O)[nH]c(nc2n1)Cl
• Canonical SMILES: Clc1nc2nc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C5H3ClN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
• InChIKey: WIEATFFSFYPBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13368-14-4

CALCULATED PROPERTIES

• Acid pKa: 7.5408335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17266093
• LogD (pH = 7.4): -0.026493797
• Log P: 0.17615585
• Molar Refractivity: 41.2487 cm^3
• Polarizability: 13.887646 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%