diammonium butanedioate

• ChemBase ID: 107792
• Molecular Formular: C4H12N2O4
• Molecular Mass: 152.14908
• Monoisotopic Mass: 152.07970687
• SMILES: [NH4+].[NH4+].[O-]C(=O)CCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC(=O)[O-].[NH4+].[NH4+]
• InChI: InChI=1S/C4H6O4.2H3N/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);2*1H3
• InChIKey: NHJPVZLSLOHJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium butanedioate
• IUPAC Traditional name: diammonium succinate
• Synonyms: AMMONIUM SUCCINATE

Database IDs

• CAS Number: 2226-88-2
• PubChem SID: 162093997
• PubChem CID: 160625

CALCULATED PROPERTIES

• Acid pKa: 3.5541666
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5536554
• LogD (pH = 7.4): -5.4738803
• Log P: -0.39848298
• Molar Refractivity: 45.2112 cm^3
• Polarizability: 9.14473 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165°C