1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 263118
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2ncc(cc2)C)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cn1)C
• InChI: InChI=1S/C12H16N2O2/c1-9-2-3-11(13-8-9)14-6-4-10(5-7-14)12(15)16/h2-3,8,10H,4-7H2,1H3,(H,15,16)
• InChIKey: QUAOLILOJUFFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09742499
• PubChem SID: 164319028
• PubChem CID: 16795673

CALCULATED PROPERTIES

• Acid pKa: 4.1110864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3556015
• LogD (pH = 7.4): -0.28121296
• Log P: 0.38575286
• Molar Refractivity: 62.0663 cm^3
• Polarizability: 23.177187 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.014

Product Information

• Purity: 95%