2-[2-chloro-6-(piperidin-1-yl)-9H-purin-9-yl]acetic acid

• ChemBase ID: 121226
• Molecular Formular: C12H14ClN5O2
• Molecular Mass: 295.72486
• Monoisotopic Mass: 295.08360239
• SMILES: c12c(n(cn2)CC(=O)O)nc(nc1N1CCCCC1)Cl
• Canonical SMILES: OC(=O)Cn1cnc2c1nc(Cl)nc2N1CCCCC1
• InChI: InChI=1S/C12H14ClN5O2/c13-12-15-10(17-4-2-1-3-5-17)9-11(16-12)18(7-14-9)6-8(19)20/h7H,1-6H2,(H,19,20)
• InChIKey: PPKFIJNPJIMQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-6-(piperidin-1-yl)-9H-purin-9-yl]acetic acid
• IUPAC Traditional name: [2-chloro-6-(piperidin-1-yl)purin-9-yl]acetic acid
• Synonyms: 2-(2-chloro-6-(piperidin-1-yl)-9H-purin-9-yl)acetic acid

Database IDs

• PubChem SID: 162215579
• PubChem CID: 60179552

CALCULATED PROPERTIES

• Acid pKa: 3.5293248
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10031817
• LogD (pH = 7.4): -1.5009727
• Log P: 1.8665329
• Molar Refractivity: 74.9494 cm^3
• Polarizability: 28.118996 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true