diammonium 2,3,4,5-tetrahydroxyhexanedioate

• ChemBase ID: 107794
• Molecular Formular: C6H16N2O8
• Molecular Mass: 244.19984
• Monoisotopic Mass: 244.09066548
• SMILES: [NH4+].[NH4+].OC(C(O)C(O)C(=O)[O-])C(O)C(=O)[O-]
• Canonical SMILES: OC(C(C(=O)[O-])O)C(C(C(=O)[O-])O)O.[NH4+].[NH4+]
• InChI: InChI=1S/C6H10O8.2H3N/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h1-4,7-10H,(H,11,12)(H,13,14);2*1H3
• InChIKey: LZWIOJIGSVGZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 2,3,4,5-tetrahydroxyhexanedioate
• IUPAC Traditional name: diammonium glucarate
• Synonyms: AMMONIUM MUCATE

Database IDs

• CAS Number: 527-04-8
• PubChem SID: 162093781
• PubChem CID: 44135376

CALCULATED PROPERTIES

• Log P: -3.0894697
• Molar Refractivity: 59.8126 cm^3
• Polarizability: 15.649968 Å^3
• Polar Surface Area: 161.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.8286042
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -7.6667438
• LogD (pH = 7.4): -9.969251

DETAILS

MP Biomedicals - 05205054

MP Biomedicals Rare Chemical collection