sodium 5,7-dichloro-4-hydroxyquinoline-2-carboxylate

• ChemBase ID: 105139
• Molecular Formular: C10H4Cl2NNaO3
• Molecular Mass: 280.03943
• Monoisotopic Mass: 278.94659263
• SMILES: [Na+].Oc1cc(nc2c1c(Cl)cc(Cl)c2)C(=O)[O-]
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc(cc2O)C(=O)[O-].[Na+]
• InChI: InChI=1S/C10H5Cl2NO3.Na/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14;/h1-3H,(H,13,14)(H,15,16);/q;+1/p-1
• InChIKey: VPRPMJHKWHCUFW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5,7-dichloro-4-hydroxyquinoline-2-carboxylate
• IUPAC Traditional name: potassium 5,7-dichloro-4-hydroxyquinoline-2-carboxylate
• Synonyms: 5,7-DICHLOROKYNURENIC ACID SODIUM SALT

Database IDs

• CAS Number: 131123-76-7
• PubChem SID: 162091944
• PubChem CID: 44134672

CALCULATED PROPERTIES

• Acid pKa: 3.8180823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1191936
• LogD (pH = 7.4): -0.28538114
• Log P: 3.0788577
• Molar Refractivity: 69.2911 cm^3
• Polarizability: 23.624863 Å^3
• Polar Surface Area: 73.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02158907

Purity: 99%
Potent antagonist at the glycine site NMDA receptor.

REFERENCES

• Baron, B.M., et al., Mol. Pharmacol. , 38 : 554 (1990).
• Leeson, P.D., et al., J. Med. Chem. , 34 : 1243 (1991).