1-(quinoxalin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 118679
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: N1(c2nc3c(nc2)cccc3)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C14H15N3O2/c18-14(19)10-4-3-7-17(9-10)13-8-15-11-5-1-2-6-12(11)16-13/h1-2,5-6,8,10H,3-4,7,9H2,(H,18,19)
• InChIKey: KLTFPPHTEIQOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinoxalin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(quinoxalin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-Quinoxalin-2-ylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09249666
• PubChem SID: 162098636
• PubChem CID: 16875985

CALCULATED PROPERTIES

• Acid pKa: 4.1793084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84389824
• LogD (pH = 7.4): -0.8488838
• Log P: 1.9699298
• Molar Refractivity: 70.4204 cm^3
• Polarizability: 28.01672 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.58453

Product Information

• Purity: 95+%