[(hydroxydioxochromio)oxy]chromiumoylol; bis(pyridine-3-carboxylic acid)

• ChemBase ID: 150274
• Molecular Formular: C12H12Cr2N2O11
• Molecular Mass: 464.22268
• Monoisotopic Mass: 463.92512421
• SMILES: c1cc(cnc1)C(=O)O.c1cc(cnc1)C(=O)O.O[Cr](=O)(=O)O[Cr](=O)(=O)O
• Canonical SMILES: O[Cr](=O)(=O)O[Cr](=O)(=O)O.OC(=O)c1cccnc1.OC(=O)c1cccnc1
• InChI: InChI=1S/2C6H5NO2.2Cr.2H2O.5O/c2*8-6(9)5-2-1-3-7-4-5;;;;;;;;;/h2*1-4H,(H,8,9);;;2*1H2;;;;;/q;;2*+1;;;;;;;/p-2
• InChIKey: GWVIYPPLSGDFRR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(hydroxydioxochromio)oxy]chromiumoylol; bis(pyridine-3-carboxylic acid)
• IUPAC Traditional name: dichromic acid; bis(niacin)
• Synonyms: 3-Carboxypyridinium dichromate; 3-羧基吡啶重铬酸盐

Database IDs

• CAS Number: 104316-82-7
• PubChem SID: 162244435
• PubChem CID: 13486398

CALCULATED PROPERTIES

• Acid pKa: 2.7856104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3303725
• LogD (pH = 7.4): -2.8627489
• Log P: -0.16644564
• Molar Refractivity: 31.1573 cm^3
• Polarizability: 11.793079 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H12Cr2N2O11