triamine bis[(carboxycarbonyl)oxy]chromio hydrogen oxalate hydrate

• ChemBase ID: 135442
• Molecular Formular: C6H14CrN3O13
• Molecular Mass: 388.18376
• Monoisotopic Mass: 387.99317002
• SMILES: C(=O)(C(=O)O[Cr](OC(=O)C(=O)O)OC(=O)C(=O)O)O.N.N.N.O
• Canonical SMILES: O=C(C(=O)O)O[Cr](OC(=O)C(=O)O)OC(=O)C(=O)O.N.N.N.O
• InChI: InChI=1S/3C2H2O4.Cr.3H3N.H2O/c3*3-1(4)2(5)6;;;;;/h3*(H,3,4)(H,5,6);;3*1H3;1H2/q;;;+3;;;;/p-3
• InChIKey: GZYIQMRQTNAZAH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: triamine bis[(carboxycarbonyl)oxy]chromio hydrogen oxalate hydrate
• IUPAC Traditional name: triamine bis[(carboxycarbonyl)oxy]chromio hydrogen oxalate hydrate
• Synonyms: Ammonium trisoxalatochromate(III) hydrate; 三草酸合铬酸铵 水合物

Database IDs

• MDL Number: MFCD04039927
• PubChem SID: 162229716; 24880690
• PubChem CID: 71309274

CALCULATED PROPERTIES

• Acid pKa: 0.80091
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -9.669294
• LogD (pH = 7.4): -10.076062
• Log P: 0.9606
• Molar Refractivity: 40.533 cm^3
• Polarizability: 20.322552 Å^3
• Polar Surface Area: 190.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 293-320 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21/22
• Safety Statements: 24/25

Product Information

• Purity: 99.999% trace metals basis
• Empirical Formula (Hill Notation): C6H12CrN3O12 · xH2O