diammonium 2-hydroxybutanedioate

• ChemBase ID: 125830
• Molecular Formular: C4H12N2O5
• Molecular Mass: 168.14848
• Monoisotopic Mass: 168.07462149
• SMILES: [NH4+].[NH4+].[O-]C(=O)CC(O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(C(=O)[O-])O.[NH4+].[NH4+]
• InChI: InChI=1S/C4H6O5.2H3N/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);2*1H3
• InChIKey: KGECWXXIGSTYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 2-hydroxybutanedioate
• IUPAC Traditional name: diammonium malate
• Synonyms: Ammonium hydroxybutanedioate; E349; Ammonium malate

Database IDs

• CAS Number: 6283-27-8
• PubChem SID: 162220176
• PubChem CID: 13644148
• Chemspider ID: 14741352
• Wikipedia Title: Ammonium_malate

CALCULATED PROPERTIES

• Acid pKa: 3.198357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9168313
• LogD (pH = 7.4): -6.814561
• Log P: -1.1136414
• Molar Refractivity: 46.5494 cm^3
• Polarizability: 9.883143 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true