3-(2,3-dioxo-1,2,3,4-tetrahydropyrazin-1-yl)propanoic acid

• ChemBase ID: 268485
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(=O)n(cc[nH]c1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc[nH]c(=O)c1=O
• InChI: InChI=1S/C7H8N2O4/c10-5(11)1-3-9-4-2-8-6(12)7(9)13/h2,4H,1,3H2,(H,8,12)(H,10,11)
• InChIKey: HOTUXCYCSCDRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dioxo-1,2,3,4-tetrahydropyrazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dioxo-4H-pyrazin-1-yl)propanoic acid
• Synonyms: 3-(2,3-dioxo-1,2,3,4-tetrahydropyrazin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD16622129
• PubChem SID: 164324395
• PubChem CID: 47003330

CALCULATED PROPERTIES

• Acid pKa: 3.9687738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8466399
• LogD (pH = 7.4): -4.6311893
• Log P: -1.3048726
• Molar Refractivity: 40.9657 cm^3
• Polarizability: 15.808021 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.9

Product Information

• Purity: 95%