(carboxyoxy)dihydroxyzirconio hydrogen carbonate diamine

• ChemBase ID: 149519
• Molecular Formular: C2H10N2O8Zr
• Molecular Mass: 281.3334
• Monoisotopic Mass: 279.94841929
• SMILES: C(=O)(O)O[Zr](O)(O)OC(=O)O.N.N
• Canonical SMILES: OC(=O)O[Zr](OC(=O)O)(O)O.N.N
• InChI: InChI=1S/2CH2O3.2H3N.2H2O.Zr/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);2*1H3;2*1H2;/q;;;;;;+4/p-4
• InChIKey: VTZCXKGZGDSBQC-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: (carboxyoxy)dihydroxyzirconio hydrogen carbonate diamine
• IUPAC Traditional name: (carboxyoxy)dihydroxyzirconio hydrogen carbonate diamine
• Synonyms: Ammonium zirconium(IV) carbonate solution; 三羰基羟基锆酸三铵 溶液

Database IDs

• MDL Number: MFCD00046155
• PubChem SID: 162243684; 24870195
• PubChem CID: 71311416

CALCULATED PROPERTIES

• Acid pKa: 6.0922256
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.10308259
• LogD (pH = 7.4): -2.0913754
• Log P: 0.0014
• Molar Refractivity: 22.2704 cm^3
• Polarizability: 14.157696 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -4 °C
• Density: 1.38 g/mL at 25 °C

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Concentration: in H2O
• Contains: 1-2% tartaric acid as stabilizer

DETAILS

Sigma Aldrich - 464597

Packaging
250 mL in glass bottle