2,5-dioxopyrrolidin-1-yl 2,6-dimethylquinoline-4-carboxylate

• ChemBase ID: 157498
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(C)cc2)ON1C(=O)CCC1=O
• InChI: InChI=1S/C16H14N2O4/c1-9-3-4-13-11(7-9)12(8-10(2)17-13)16(21)22-18-14(19)5-6-15(18)20/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: HDQNGUNXGKGYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2,6-dimethylquinoline-4-carboxylate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2,6-dimethylquinoline-4-carboxylate
• Synonyms: N-Succinimidyl-2,6-dimethyl-4-quinolinecarboxylate; 2,6-Dimethyl-4-quinolinecarboxylic acid N-hydroxysuccinimide ester; N-琥珀酰亚胺基2,6-二甲基-4-喹啉羧酸酯; 2,6-二甲基-4-喹啉羧酸N-羟基琥珀酰亚胺酯

Database IDs

• CAS Number: 569355-30-2
• MDL Number: MFCD16875520
• PubChem SID: 162251635
• PubChem CID: 70700787

CALCULATED PROPERTIES

• Polarizability: 30.981869 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.69714
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0000703
• LogD (pH = 7.4): 2.002825
• Log P: 2.0028603
• Molar Refractivity: 77.422 cm^3

PROPERTIES

Safety Information

• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C16H14N2O4

DETAILS

Sigma Aldrich - 49558

General description
Fluorescent probe DMQCOSu for analysis of aliphatic primary amines and diamines in water (tap water and river water), human urine and sera without solvent extraction. The detection limit in real samples is between 0.07-4.00 nmol/L.