3-(morpholine-4-carbonyl)pyrazine-2-carboxylic acid

• ChemBase ID: 257675
• Molecular Formular: C10H11N3O4
• Molecular Mass: 237.21204
• Monoisotopic Mass: 237.07495585
• SMILES: c1(c(C(=O)O)nccn1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)O)N1CCOCC1
• InChI: InChI=1S/C10H11N3O4/c14-9(13-3-5-17-6-4-13)7-8(10(15)16)12-2-1-11-7/h1-2H,3-6H2,(H,15,16)
• InChIKey: WOWZYGCJBHGTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)pyrazine-2-carboxylic acid
• Synonyms: 3-(morpholin-4-ylcarbonyl)pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03968111
• PubChem SID: 164313585
• PubChem CID: 5081313

CALCULATED PROPERTIES

• Acid pKa: 3.7389443
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7146678
• LogD (pH = 7.4): -4.242756
• Log P: -0.9533235
• Molar Refractivity: 56.2027 cm^3
• Polarizability: 21.245687 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.707

Product Information

• Purity: 95%