6-(piperidin-1-yl)pyrazine-2-carboxylic acid

• ChemBase ID: 50479
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: n1c(C(=O)O)cncc1N1CCCCC1
• Canonical SMILES: OC(=O)c1cncc(n1)N1CCCCC1
• InChI: InChI=1S/C10H13N3O2/c14-10(15)8-6-11-7-9(12-8)13-4-2-1-3-5-13/h6-7H,1-5H2,(H,14,15)
• InChIKey: QAGSQSWSDKCMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-1-yl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-(piperidin-1-yl)pyrazine-2-carboxylic acid
• Synonyms: 6-(1-Piperidinyl)-2-pyrazinecarboxylic acid; 6-Piperidin-1-ylpyrazine-2-carboxylic acid 97%

Database IDs

• CAS Number: 40262-68-8
• MDL Number: MFCD00233272
• PubChem SID: 162055242
• PubChem CID: 1282540

CALCULATED PROPERTIES

• Acid pKa: 4.178368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21572208
• LogD (pH = 7.4): -1.9210721
• Log P: 1.1342018
• Molar Refractivity: 55.5125 cm^3
• Polarizability: 20.541843 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false