diammonium 3-carboxy-3-hydroxypentanedioate

• ChemBase ID: 303157
• Molecular Formular: C6H14N2O7
• Molecular Mass: 226.18456
• Monoisotopic Mass: 226.0801008
• SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[NH4+].[NH4+]
• Canonical SMILES: OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[NH4+].[NH4+]
• InChI: InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
• InChIKey: YXVFQADLFFNVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 3-carboxy-3-hydroxypentanedioate
• IUPAC Traditional name: diammonium 3-carboxy-3-hydroxypentanedioate
• Synonyms: Ammonium hydrogen citrate; Ammonium citrate dibasic; Citric acid diammonium salt; Citric acid diammonium salt, ACS; 柠檬酸氢二铵盐; 柠檬酸二铵盐, ACS

Database IDs

• CAS Number: 3012-65-5
• EC Number: 221-146-3
• MDL Number: MFCD00013068
• Merck Index: 14512

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 57.2981 cm^3
• Polarizability: 14.239497 Å^3
• Polar Surface Area: 137.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Granular
• Density: 1.48

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36-37
• Safety Statements: 26-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P280-P305+P351+P338-P304+P340-P405-P501A

Product Information

• Purity: 98.0-103.0%; 99+%