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

• ChemBase ID: 117943
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: c1(c(N2CCOCC2)nccn1)C(=O)O
• Canonical SMILES: OC(=O)c1nccnc1N1CCOCC1
• InChI: InChI=1S/C9H11N3O3/c13-9(14)7-8(11-2-1-10-7)12-3-5-15-6-4-12/h1-2H,3-6H2,(H,13,14)
• InChIKey: FAOXIDZMFYBGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-(morpholin-4-yl)pyrazine-2-carboxylic acid
• Synonyms: 3-morpholin-4-ylpyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11934279
• PubChem SID: 162089658
• PubChem CID: 15563990

CALCULATED PROPERTIES

• Acid pKa: 3.8136334
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6286373
• LogD (pH = 7.4): -3.1930695
• Log P: 0.06533513
• Molar Refractivity: 52.445 cm^3
• Polarizability: 19.464624 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.84047

Product Information

• Purity: 95+%