but-2-enedioic acid diamine

• ChemBase ID: 125825
• Molecular Formular: C4H10N2O4
• Molecular Mass: 150.1332
• Monoisotopic Mass: 150.06405681
• SMILES: O=C(O)/C=C/C(=O)O.N.N
• Canonical SMILES: OC(=O)/C=C/C(=O)O.N.N
• InChI: InChI=1S/C4H4O4.2H3N/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);2*1H3
• InChIKey: CKKXWJDFFQPBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enedioic acid diamine
• IUPAC Systematic name: Ammonium (E)-but-2-enedioate
• IUPAC Traditional name: butenedioic acid diamine
• Synonyms: Diammonium fumarate; E368; Ammonium fumarate

Database IDs

• CAS Number: 14548-85-7
• PubChem SID: 162220171
• PubChem CID: 6440849
• Chemspider ID: 4945093
• Wikipedia Title: Ammonium_fumarate

CALCULATED PROPERTIES

• Acid pKa: 3.5457325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• Molar Refractivity: 24.607 cm^3
• Polarizability: 9.126 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true