2-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamido)acetic acid

• ChemBase ID: 13012
• Molecular Formular: C10H9N3O6S
• Molecular Mass: 299.25996
• Monoisotopic Mass: 299.02120602
• SMILES: c12ccc(cc1[nH]c(=O)c(=O)[nH]2)S(=O)(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C10H9N3O6S/c14-8(15)4-11-20(18,19)5-1-2-6-7(3-5)13-10(17)9(16)12-6/h1-3,11H,4H2,(H,12,16)(H,13,17)(H,14,15)
• InChIKey: GKZUIFYTNMKFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamido)acetic acid
• IUPAC Traditional name: 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamidoacetic acid
• Synonyms: (2,3-Dioxo-1,2,3,4-tetrahydro-quinoxaline-6-sulfonylamino)-acetic acid; N-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]glycine

Database IDs

• CAS Number: 112170-26-0
• MDL Number: MFCD02813926; MFCD20503004
• PubChem SID: 160976319
• PubChem CID: 2064173

CALCULATED PROPERTIES

• Acid pKa: 2.6688168
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.813257
• LogD (pH = 7.4): -4.565762
• Log P: -1.0607034
• Molar Refractivity: 68.0744 cm^3
• Polarizability: 25.487312 Å^3
• Polar Surface Area: 141.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false