disodium 2-aminopentanedioate

• ChemBase ID: 127150
• Molecular Formular: C5H7NNa2O4
• Molecular Mass: 191.09292
• Monoisotopic Mass: 191.01704627
• SMILES: [Na+].[Na+].O=C([O-])CCC(N)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC(C(=O)[O-])N.[Na+].[Na+]
• InChI: InChI=1S/C5H9NO4.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;/q;2*+1/p-2
• InChIKey: PXEDJBXQKAGXNJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-aminopentanedioate
• IUPAC Traditional name: disodium glutamate(2-)
• Synonyms: DSG; Disodium glutamate

Database IDs

• CAS Number: 142-47-2
• PubChem SID: 162221472
• PubChem CID: 9794116
• Chemspider ID: 7969883
• Wikipedia Title: Disodium_glutamate

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 52.9619 cm^3
• Polarizability: 12.454562 Å^3
• Polar Surface Area: 106.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 73.9 g/100 mL (25 °C) in water; sparingly soluble in alcohol
• Apperance: white crystalline powder
• Boiling Point: 225°C (decomposes)
• pKa: 6.8
• Odor: practically odorless

Safety Information

• LD50: 16600 mg.mg (rat, oral)