2,3-dihydroxybutanedioic acid diamine

• ChemBase ID: 105726
• Molecular Formular: C4H12N2O6
• Molecular Mass: 184.14788
• Monoisotopic Mass: 184.06953611
• SMILES: N.N.OC(C(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(C(C(=O)O)O)C(=O)O.N.N
• InChI: InChI=1S/C4H6O6.2H3N/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);2*1H3
• InChIKey: NGPGDYLVALNKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid diamine
• IUPAC Traditional name: (.+-.)-tartaric acid diamine
• Synonyms: Diammonium Tartrate; Ammonium-d-Tartrate; 2,3-Dihydroxybutanedioic acid, Diammonium salt; 1-Tartaric acid, ammonium salt; Tartaric acid, Diammonium salt; AMMONIUM TARTRATE ULTRA PURE; AMMONIUM TARTRATE

Database IDs

• CAS Number: 3164-29-2
• EC Number: 221-618-9
• PubChem SID: 162093852
• PubChem CID: 13726008

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 26.2134 cm^3
• Polarizability: 10.871467 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.601 g/ml

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WW8050000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:36/37/38-58
• Safety Statements: S:20-25-26-29-37/39-61
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02195042

Crystalline

MP Biomedicals - 02193861

Ultra Pure Reagent
Purity: >98%