1-(pyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 255219
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(c2nccnc2)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C10H13N3O2/c14-10(15)8-1-5-13(6-2-8)9-7-11-3-4-12-9/h3-4,7-8H,1-2,5-6H2,(H,14,15)
• InChIKey: TXAFIGZHASGILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03860652
• PubChem SID: 164311129
• PubChem CID: 1455310

CALCULATED PROPERTIES

• Acid pKa: 3.7824223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4136811
• LogD (pH = 7.4): -2.9604967
• Log P: 0.21020764
• Molar Refractivity: 54.8682 cm^3
• Polarizability: 20.55818 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.129

Product Information

• Purity: 95%