1-(6-methylpyrazin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 77760
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: n1c(cncc1C)N1CC(CCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN(C1)c1cncc(n1)C
• InChI: InChI=1S/C11H15N3O2/c1-8-5-12-6-10(13-8)14-4-2-3-9(7-14)11(15)16/h5-6,9H,2-4,7H2,1H3,(H,15,16)
• InChIKey: TTWSTFTZNIMXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyrazin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-methylpyrazin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(6-methylpyrazin-2-yl)piperidine-3-carboxylic acid; 1-(6-Methylpyrazin-2-yl)piperidine-3-carboxylic acid 97%

Database IDs

• CAS Number: 930111-02-7
• MDL Number: MFCD09879914
• PubChem SID: 162042629
• PubChem CID: 24229596

CALCULATED PROPERTIES

• Acid pKa: 3.93494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99602747
• LogD (pH = 7.4): -2.607672
• Log P: 0.3837167
• Molar Refractivity: 59.3057 cm^3
• Polarizability: 22.314854 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-186.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%