3-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]propanoic acid

• ChemBase ID: 13288
• Molecular Formular: C11H10N2O6S
• Molecular Mass: 298.2719
• Monoisotopic Mass: 298.02595705
• SMILES: c12ccc(cc1[nH]c(=O)c(=O)[nH]2)S(=O)(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C11H10N2O6S/c14-9(15)3-4-20(18,19)6-1-2-7-8(5-6)13-11(17)10(16)12-7/h1-2,5H,3-4H2,(H,12,16)(H,13,17)(H,14,15)
• InChIKey: OZVDBHVMLBWBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]propanoic acid
• IUPAC Traditional name: 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-ylsulfonyl)propanoic acid
• Synonyms: 3-(2,3-Dioxo-1,2,3,4-tetrahydro-quinoxaline-6-sulfonyl)-propionic acid

Database IDs

• CAS Number: 436096-98-9
• MDL Number: MFCD03308111
• PubChem SID: 160976595
• PubChem CID: 729695

CALCULATED PROPERTIES

• Acid pKa: 3.1391554
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9951482
• LogD (pH = 7.4): -4.1176543
• Log P: -0.66089976
• Molar Refractivity: 69.6398 cm^3
• Polarizability: 26.123262 Å^3
• Polar Surface Area: 129.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false