1-(2-chloro-9H-purin-6-yl)piperidine-3-carboxylic acid

• ChemBase ID: 122592
• Molecular Formular: C11H12ClN5O2
• Molecular Mass: 281.69828
• Monoisotopic Mass: 281.06795233
• SMILES: c1(c2c(nc(n1)Cl)[nH]cn2)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1nc(Cl)nc2c1nc[nH]2
• InChI: InChI=1S/C11H12ClN5O2/c12-11-15-8-7(13-5-14-8)9(16-11)17-3-1-2-6(4-17)10(18)19/h5-6H,1-4H2,(H,18,19)(H,13,14,15,16)
• InChIKey: GKJNBKTUWBEJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-9H-purin-6-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chloro-9H-purin-6-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(2-chloro-9H-purin-6-yl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 162216945
• PubChem CID: 16417709

CALCULATED PROPERTIES

• Acid pKa: 3.7586718
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.20171407
• LogD (pH = 7.4): -1.7412395
• Log P: 1.5435256
• Molar Refractivity: 70.054 cm^3
• Polarizability: 26.296751 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true