6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}-5,8-dihydroquinoline-5,8-dione

• ChemBase ID: 153823
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN1CCOCC1
• Canonical SMILES: ClC1=C(NCCN2CCOCC2)C(=O)c2c(C1=O)cccn2
• InChI: InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
• InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}-5,8-dihydroquinoline-5,8-dione
• IUPAC Traditional name: 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
• Synonyms: 6-Chloro-7-(2-morpholin-4-yl-ethylamino)quinoline-5,8-dione; NSC 663284

Database IDs

• CAS Number: 383907-43-5
• MDL Number: MFCD08276924
• PubChem SID: 162247962; 24724556
• PubChem CID: 379077

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11160335
• LogD (pH = 7.4): 0.12811935
• Log P: 0.12833405
• Molar Refractivity: 83.9387 cm^3
• Polarizability: 31.525719 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL; H2O: insoluble
• Apperance: red solid

Safety Information

• Storage Condition: protect from light
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CDC25B(994), DUSP3(1845), PTPN1(5770)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H16ClN3O3

DETAILS

Sigma Aldrich - N7537

Biochem/physiol Actions
Potent, irreversible, cell permeable and mixed competitive CDC25 phosphatase family inhibitor