1-(9-methyl-9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase ID: 114815
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c12ncn(c1ncnc2N1CCC(C(=O)O)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc2c1ncn2C
• InChI: InChI=1S/C12H15N5O2/c1-16-7-15-9-10(16)13-6-14-11(9)17-4-2-8(3-5-17)12(18)19/h6-8H,2-5H2,1H3,(H,18,19)
• InChIKey: YDBDETMDSMENCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9-methyl-9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(9-methylpurin-6-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(9-Methyl-9H-purin-6-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07364177
• PubChem SID: 162099837
• PubChem CID: 7147288

CALCULATED PROPERTIES

• Acid pKa: 3.829048
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0065445
• LogD (pH = 7.4): -2.5146267
• Log P: -0.5745347
• Molar Refractivity: 69.6061 cm^3
• Polarizability: 25.987844 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.20506

Product Information

• Purity: 95+%