7-chloro-3-cyclopropanecarbonyl-4-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 105359
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: Oc1c(c(=O)[nH]c2c1ccc(Cl)c2)C(=O)C1CC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)c(c2O)C(=O)C1CC1
• InChI: InChI=1S/C13H10ClNO3/c14-7-3-4-8-9(5-7)15-13(18)10(12(8)17)11(16)6-1-2-6/h3-6H,1-2H2,(H2,15,17,18)
• InChIKey: MXEFWCFPCLDOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-cyclopropanecarbonyl-4-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-cyclopropanecarbonyl-4-hydroxy-1H-quinolin-2-one
• Synonyms: L-701252; 7-CHLORO-3-(CYCLOPROPYLCARBONYL)-4-HYDROXY-2(1H)-QUINOLINE

Database IDs

• PubChem SID: 162105878
• PubChem CID: 54687453

CALCULATED PROPERTIES

• Acid pKa: 5.637691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9071538
• LogD (pH = 7.4): 0.4102492
• Log P: 2.144305
• Molar Refractivity: 69.0009 cm^3
• Polarizability: 25.403019 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-248°C

Safety Information

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

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159903

Purity: 99%
Antagonist of NMDA receptor glycine site and an anticonvulsant.

REFERENCES

• Rowley, M., et al., J. Med. Chem. , 36 : 3386 (1993).