sodium 5-aminobenzene-1,2,3-tricarboxylic acid

• ChemBase ID: 812707
• Molecular Formular: C9H7NNaO6+
• Molecular Mass: 248.14475
• Monoisotopic Mass: 248.01710623
• SMILES: [Na+].c1(c(c(cc(c1)N)C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: Nc1cc(C(=O)O)c(c(c1)C(=O)O)C(=O)O.[Na+]
• InChI: InChI=1S/C9H7NO6.Na/c10-3-1-4(7(11)12)6(9(15)16)5(2-3)8(13)14;/h1-2H,10H2,(H,11,12)(H,13,14)(H,15,16);/q;+1
• InChIKey: PRTFNKQIENMSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-aminobenzene-1,2,3-tricarboxylic acid
• IUPAC Traditional name: sodium 5-aminobenzene-1,2,3-tricarboxylic acid
• Synonyms: 5-AMINOBENZENE-1,2,3-TRICARBOXYLIC ACID SODIUM SALT

CALCULATED PROPERTIES

• Acid pKa: 2.9855793
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.3524303
• LogD (pH = 7.4): -6.5712957
• Log P: -0.04710831
• Molar Refractivity: 52.527 cm^3
• Polarizability: 18.760208 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%