6-(morpholin-4-yl)pyrazine-2-carboxylic acid

• ChemBase ID: 50480
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: n1c(C(=O)O)cncc1N1CCOCC1
• Canonical SMILES: OC(=O)c1cncc(n1)N1CCOCC1
• InChI: InChI=1S/C9H11N3O3/c13-9(14)7-5-10-6-8(11-7)12-1-3-15-4-2-12/h5-6H,1-4H2,(H,13,14)
• InChIKey: UGQVLHNPKAAHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-(morpholin-4-yl)pyrazine-2-carboxylic acid
• Synonyms: 6-Morpholin-4-ylpyrazine-2-carboxylic acid 97%; 6-(4-Morpholinyl)-2-pyrazinecarboxylic acid; 6-(4-Morpholinyl)pyrazine-2-carboxylic acid

Database IDs

• CAS Number: 40262-73-5
• MDL Number: MFCD00233274
• PubChem SID: 162055243
• PubChem CID: 2762562

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.9902034
• Log P: 0.06533513
• Molar Refractivity: 52.445 cm^3
• Polarizability: 19.463789 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.176885
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2849184

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%