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

• ChemBase ID: 254983
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(CC(C(=O)O)CCC1)c1nccnc1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C10H13N3O2/c14-10(15)8-2-1-5-13(7-8)9-6-11-3-4-12-9/h3-4,6,8H,1-2,5,7H2,(H,14,15)
• InChIKey: DQZQBNKOVJNCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733196
• PubChem SID: 164310893
• PubChem CID: 16786441

CALCULATED PROPERTIES

• Acid pKa: 3.765695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2742357
• LogD (pH = 7.4): -2.8120823
• Log P: 0.364
• Molar Refractivity: 54.7142 cm^3
• Polarizability: 20.558157 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.633

Product Information

• Purity: 95%