1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 101402
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(c2nc(cnc2)C)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1cncc(n1)C
• InChI: InChI=1S/C11H15N3O2/c1-8-6-12-7-10(13-8)14-4-2-9(3-5-14)11(15)16/h6-7,9H,2-5H2,1H3,(H,15,16)
• InChIKey: MBDLISJDSPPRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 886851-58-7
• MDL Number: MFCD08235222
• PubChem SID: 162086761
• PubChem CID: 18525896

CALCULATED PROPERTIES

• Acid pKa: 3.9510021
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1355349
• LogD (pH = 7.4): -2.7546043
• Log P: 0.22760439
• Molar Refractivity: 59.4597 cm^3
• Polarizability: 22.314877 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%