dipotassium 2-(4-carboxylatoquinolin-2-yl)quinoline-4-carboxylate trihydrate

• ChemBase ID: 147315
• Molecular Formular: C20H16K2N2O7
• Molecular Mass: 474.54684
• Monoisotopic Mass: 474.02316422
• SMILES: c1ccc2c(c1)c(cc(n2)c1cc(c2ccccc2n1)C(=O)[O-])C(=O)[O-].O.O.O.[K+].[K+]
• Canonical SMILES: [O-]C(=O)c1cc(nc2c1cccc2)c1nc2ccccc2c(c1)C(=O)[O-].O.O.O.[K+].[K+]
• InChI: InChI=1S/C20H12N2O4.2K.3H2O/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18;;;;;/h1-10H,(H,23,24)(H,25,26);;;3*1H2/q;2*+1;;;/p-2
• InChIKey: MUCQANVZZZELIW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 2-(4-carboxylatoquinolin-2-yl)quinoline-4-carboxylate trihydrate
• IUPAC Traditional name: dipotassium 2-(4-carboxylatoquinolin-2-yl)quinoline-4-carboxylate trihydrate
• Synonyms: 2,2′-Bicinchoninic acid dipotassium salt; 4,4′-Dicarboxy-2,2′-biquinoline dipotassium salt; Dipotassium 2,2′-biquinoline-4,4′-dicarboxylate trihydrate; 2,2′-Biquinoline-4,4′-dicarboxylic acid dipotassium salt trihydrate; 2,2′-二辛可宁酸 二钾盐; 2,2′-联喹啉-4,4′-二甲酸二钾 三水合物; 4,4′-二羧基-2,2′-二喹啉 二钾盐; 2,2′-联喹啉-4,4′-二羧酸 二钾盐 三水合物

Database IDs

• CAS Number: 207124-63-8
• EC Number: 264-196-1
• MDL Number: MFCD00191791
• PubChem SID: 24864401; 162241505
• PubChem CID: 16212504

CALCULATED PROPERTIES

• Acid pKa: 3.2556043
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.14725791
• LogD (pH = 7.4): -2.6930695
• Log P: 4.022647
• Molar Refractivity: 114.4794 cm^3
• Polarizability: 39.02851 Å^3
• Polar Surface Area: 106.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble10 mg/mL, clear
• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); 99%
• Grade: for sugar analysis; purum p.a.
• Empirical Formula (Hill Notation): C20H10K2N2O4 · 3H2O

DETAILS

Sigma Aldrich - 391778

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 14338

Other Notes
Noncorrosive dye reagent for automatic sugar chromatography and for the detection of reducing sugars in borate complex ion-exchange chromatography1,2; Reagent for the spectrophotometric determination of copper 3,4